Dissertationen: „Host - guest inclusion complexes“

1

Bezuidenhout, Charl Xavier. „Polar ordering of guest molecules in host-guest inclusion complexes“. Thesis, Stellenbosch : Stellenbosch University, 2011. http://hdl.handle.net/10019.1/18107.

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Thesis (MSc)--Stellenbosch University, 2011.
ENGLISH ABSTRACT: 2,7-dimethylocta-3,5-diyne-2,7-diol forms inclusion complexes with various guests molecules, where the guest molecules are polar-ordered. A Cambridge Structural Database (CSD) search revealed ten inclusion complexes where the guest molecules were polar-ordered. Using Density Functional Theory (DFT) computational methods (in the absence of the host), we evaluated the intra-channel and lateral guest-guest interactions between the guest molecules. Two polar-ordered inclusion complexes ((1,4,7-cyclohexane-1,2,4,5,7,8-hexaoxonane)·CHCl3 and (2,4,6-(endolongifolyl)-1,3,5-trioxane)·CDCl3) were singled out in the CSD search for further studies along with 2,7-dimethylocta-3,5-diyne-2,7-diol. Synthesis of any 1,2,4,5,7,8-hexaoxonane and 1,3,5-trioxane derivatives was attempted to establish whether the polar-ordering ability extends into the family of compounds. We managed to produce three new polar-ordered inclusion complexes with 2,7-dimethylocta-3,5-diyne-2,7-diol (ClC(CH3)3, BrC(CH3)3 and IC(CH3)3), thus extending the series to six guest polar-ordered systems. We were only able to synthesise 1,4,7-cyclohexane-1,2,4,5,7,8-hexaoxonane and produce the CHCl3 inclusion complex and one new polar-ordered inclusion complex (CHBr3). Three 1,3,5-trioxanes was synthesised (the cyclohexyl, cyclohex-3-en-1-yl and cyclopentyl derivatives), which did not include any solvents. However, these 1,3,5-trioxanes also form polar-ordered crystals. These compounds and inclusion complexes were analysed by means of single crystal X-ray diffraction to determine their crystal structures. All the crystal structures could be solved and refined to adequate accuracy (except for 2,4,6-tri(cyclopentyl)-1,3,5-trioxane) with no disorder of the guest molecules (where applicable) and their polar-ordering property investigated. Due to their vast molecular differences, these compounds were studied separately by means of visual crystal structure analysis and computational modelling techniques (Density functional theory, molecular mechanics, molecular dynamics and molecular quench dynamics).
AFRIKAANSE OPSOMMING: 2,7-dimetielokta-3,5-diyn-2,7-diol vorm insluitingskomplekse met verskeie molekules as gaste, waar die gas-molekules polêr georden is. 'n Cambridge Struktuur Databasis (CSD) soektog lewer tien insluitings komplekse waarvan die gas-molekules polêr georden is. Deur gebruik te maak van Digtheidsfunksionele teorie (DFT) berekeninge (in die afwesigheid van die gasheer) het ons die inter-kanaal en wedersydse gas-gas interaksies tussen die gas molekules geëvalueer. Twee polêr geordende insluitingskomplekse ((1,4,7-sikloheksaan-1,2,4,5,7,8-heksaoksonaan)·CHCl3 en (2,4,6-(endolongifolyl)-1,3,5-trioksaan)·CDCl3) is uitgesonder uit die CSD soektog vir verdere studies saam met 2,7-dimetielokta-3,5-diyn-2,7-diol. Aanslag was gemaak om enige 1,2,4,5,7,8-heksaoksonaan en 1,3,5-trioksaan derivate te sintetiseer en vas te stel of die polêre ordensvermoë oor die familie van verbindings strek. Ons het daarin geslaag om drie nuwe polêr geordende insluitingskomplekse op te lewer met 2,7-dimetielokta-3,5-diyn-2,7-diol (Cl(CH3)3, BrC(CH3)3 en I(CH3)3), en sodoende die reeks uitgebrei na ses gaste wat polêr geordende insluitingskomplekse vorm. Net 1,4,7-sikloheksaan-1,2,4,5,7,8-heksaoksonaan kon gesintetiseer word en dit lewer twee polêr geordende insluitingskomplekse (CHCl3 en CHBr3 (nuut)). Drie 1,3,5-trioksane is gesintetiseer (die sikloheksiel, sikloheks-3-een-1-iel en siklopentiel derivate) en het nie enige oplosmiddels (gaste) ingesluit nie. Nietemin vorm hiedie 1,3,5-trioksane ook polêr geordende kristalle. Hierdie verbindings en insluitingskomplekse is geanaliseer deur middel van enkelkristal X-straal diffraksie om hul kristalstrukture te bepaal. Alle kristalstrukture was opgelos en verwerk tot voldoende akkuraatheid (behalwe vir 2,4,6-tri(siklopentiel)-1,3,5-trioxane) met geen wanorde in die gas molekuul posisies nie (waar van toepassing) en hul polêre ordensvermoë is ondersoek. As gevolg van groot verskille in hul molekulêre strukture, is hierdie verbindings afsonderlik bestudeer deur middel van molekulêre modellerings metodes (Digtheidsfunksionele teorie, molekulêre meganika, molekulêre dinamika en molekulêre stakings dinamika).

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2

Roy, Aditi. „Study to explore molecular inclusion complexes of cyclic hosts with vital guests in various environments“. Thesis, University of North Bengal, 2018. http://ir.nbu.ac.in/handle/123456789/2633.

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3

O'Brien, Mark. „Spectroscopic Studies of Inclusion Host-Guest Complexes Between Cyclophane Corrals and Polcyclic Aromatic Hydrocarbons“. TopSCHOLAR®, 2005. http://digitalcommons.wku.edu/theses/470.

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Cyclophanes are macromolecules that are known to effectively bind with molecules to form host-guest complexes. Several cyclophane molecules, referred to as corrals (1-6) by their founders, have been synthesized. The characterization of these compounds and their complexes has been investigated using combined spectroscopic and theoretical methods. Hostguest interactions of cyclophane-anthracene (C-A), cyclophane-9-fluorenone (C-F) and cyclophane-pyrene (C-P) complex systems in dichloromethane are presented in this thesis. The stability constants, log Ka, for the C-A, C-F and C-P complexes are determined using absorption and fluorescence spectroscopy. Heats of formation of corral 2 complexes were determined by measuring the complex association constants at 25, 29 and 32 °C. Results reveal that binding of the non-polar guests by the cyclophane molecules are thermodynamically favored over binding with polar guest. Computational studies indicate difference in energy due to solvent effect of the complexes in the condensed phase. Excited state lifetimes of these systems are also determined, and they support fluorescence as a path of relaxing back to the ground state.

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4

Kundu, Mitali. „Exploration of inclusion complexes between host and guest molecules and solvation effect of some vital molecules in various environments“. Thesis, University of North Bengal, 2017. http://ir.nbu.ac.in/handle/123456789/2689.

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5

Mondal, Jaygopal. „Solvation consequences of different aqueous media on some biologically active compounds: a physico-chemical study“. Thesis, University of North Bengal, 2021. http://ir.nbu.ac.in/handle/123456789/4751.

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6

Barman, Siti. „Investigation on solvation behaviour and host guest inclusion complexes of some significant molecules with diverse cyclic compounds“. Thesis, University of North Bengal, 2017. http://ir.nbu.ac.in/handle/123456789/2588.

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7

Roy, Niloy. „Synthesis, characterization and innovative applications of inclusion complexes and nanocomposites of some biologically potent molecules“. Thesis, University of North Bengal, 2022. http://ir.nbu.ac.in/handle/123456789/4754.

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8

Groom, Jazerie J. „Evaluation of Apparent Formation Constants of Host-Guest Inclusion Complexes of Solutes with Soluble Calixarenes Using High Performance Liquid Chromatography“. Youngstown State University / OhioLINK, 2013. http://rave.ohiolink.edu/etdc/view?acc_num=ysu1389273191.

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9

Saha, Binoy Chandra. „Host guest inclusion complexes and thermodynamic properties of some imperative molecules with the manifestation of diverse interections by physiochemical investigation“. Thesis, University of North Bengal, 2020. http://ir.nbu.ac.in/handle/123456789/3966.

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10

Rahaman, Habibur. „Diverse Interactions of Some Significant Compounds Prevailing in Different Solvent Systems with the Manifestation of Solvation Consequence by Physicochemical Investigations“. Thesis, University of North Bengal, 2019. http://ir.nbu.ac.in/handle/123456789/2814.

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11

Nikolaou, Panayiotis. „SPECTROSCOPIC STUDIES OF NUCLEAR SPINS POLARIZED VIA SPIN EXCHANGE OPTICAL PUMPING AND DYNAMIC COUPLING IN CRYPTOPHANE HOST-GUEST COMPLEXES“. OpenSIUC, 2010. https://opensiuc.lib.siu.edu/dissertations/185.

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NMR is a powerful analytical spectroscopic tool used to perform detailed studies of structure and dynamics of molecules in solution. However, despite NMR's excellent spectral sensitivity, most NMR methods suffer from low detection sensitivity. This low detection sensitivity results largely from extremely small (Boltzmann) nuclear spin polarization at thermal equilibrium--in even the strongest of magnets. This dissertation focuses on selected research areas that maybe used to combat the limitations presented by NMR and measure weak spectral responses with atomic-scale precision. In particular, these methods involve the use of laser-polarized xenon, liquid crystals, and polarization transfer (cross-polarization) techniques to enhance NMR sensitivity and/or measure weak interactions. The potential use of these tools to study host-guest interactions is of particular interest. In certain systems the sensitivity problem of conventional NMR/MRI can be overcome by applying optical pumping (OP) methods to enhance nuclear spin polarization. For instance, OP of noble gases (such as xenon) is employed to dramatically increase their nuclear spin polarization by transferring angular momentum of laser light to electronic and then nuclear spins. Next, cryptophane complexes are ideal choices for fundamental studies of prototypical host-guest interactions. Of general interest when studying host-guest interactions is how (1) physical confinement at the nanoscale and (2) interactions between guest and host may affect the properties, dynamics, interactions, and/or reactivity of a trapped molecule and the host/guest complex as a whole. As a more specific example, we are interested in probing host-guest dynamic coupling, which refers to the relative motion of the guest within the host, determined by the relative sizes and geometries--as well as the interactions involved. With the development of new NMR methods and techniques, we hope to gain insight into mechanisms that underlie complex formation by probing the structures, dynamics and energetic contributions involved in ligand binding, where molecular contributions such as: orientational and motional freedom of the guest; and structure, dynamics, and ordering of the host can influence the behavior of inclusion complexes.

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12

Takacs, Zoltan. „Chloromethane Complexation by Cryptophanes : Host-Guest Chemistry Investigated by NMR and Quantum Chemical Calculations“. Doctoral thesis, Stockholms universitet, Institutionen för material- och miljökemi (MMK), 2012. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-81472.

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Host–guest complexes are widely investigated because of their importance in many industrial applications. The investigation of their physico–chemical properties helps understanding the inclusion phenomenon. The hosts investigated in this work are cryptophane molecules possessing a hydrophobic cavity. They can encapsulate small organic guests such as halo–methanes (CH2Cl2, CHCl3). The encapsulation process was investigated from both the guest and the host point of view. With the help of Nuclear Magnetic Resonance (NMR), the kinetics of complex formation was determined. The information was further used to obtain the activation energies of the processes. Having done this on five different cryptophanes, it is possible to relate the energies to structural differences between the hosts. Via the dipolar interaction between the guest’s and host’s protons, one can get information on the orientation of the guest inside the cavity. Moreover, the dynamics of the guest can be further investigated by its relaxation properties. This revealed restricted motion of the guest inside the host cavity. Not only the nature of the guest plays an important role. The host is also changing its properties upon encapsulation. All the cryptophanes investigated here can exchange rapidly between many conformers. These conformers have different–sized cavities. Quantum chemical optimization of the structure of the conformers makes volume estimation possible. Not only the cavity volumes, but also the quantum-chemically obtained energies and the calculated chemical shifts of the carbon–13 atoms can be helpful to follow the changes of the host upon complex formation. The host cannot be considered as a rigid entity. Analysis of variable temperature proton and carbon-13 spectra shows that the encapsulation can be considered as a mixture of conformational selection and induced fit. The structures of the formed complexes are further investigated by means of two-dimensional nuclear Overhauser spectroscopy (NOESY). The complex formation, its kinetics and thermodynamics are found to be a complicated function of structure elements of the host, the cavity size and the guest size and properties.

At the time of the doctoral defense, the following papers were unpublished and had a status as follows: Paper 4: Accepted. Paper 5: Manuscript.

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Silva, Cassio Pacheco da. „Complexos de inclusão de antocianinas e análogos sintéticos de antocianinas“. Universidade de São Paulo, 2015. http://www.teses.usp.br/teses/disponiveis/46/46136/tde-17122015-094757/.

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As antocianinas compreendem o maior conjunto de pigmentos naturais do Reino Vegetal. São caracterizadas pelas colorações vermelha, roxa e azul de uma variedade de flores, frutas e folhas. A sua estabilidade é influenciada por diversos fatores como o pH local do meio, temperatura, luz ou copigmentos. A inclusão das antocianinas e análogos sintéticos, os sais de flavílio, dentro da cavidade da cucurbit[7]uril (CB[7]), sistema hóspede-hospedeiro, foi estudada a partir da espectroscopia de fluorescência. As antocianinas sintéticas utilizadas foram o cloreto de 7-hidroxi-4-metilflavílio (HMF) e o cloreto de 7-metoxi-4-metilflavílio (MMF) e as antocianinas naturais foram a cianindina-3-glicosídeo, cianidina-3,5-di-O-glicosídeo e antocianinas presentes no extrato do jambolão (Syzygium cumini). Os complexos de inclusão das antocianinas e os análogos sintéticos dentro da cavidade do CB[7] apresentaram uma estequiometria de inclusão do tipo 1:2, uma molécula hóspede e duas moléculas hospedeiras. A estequiometria de inclusão e as constantes de incorporação foram determinadas a partir de isotermas da inclusão pelo método de regressão não-linear. Para os íons flavílios, a determinação da estequiometria também foi comprovada pelo Método da Variação Contínua (MVC) ou método Job. A primeira constante de incorporação K11 obtida para as antocianinas e os íons flavílios foi da ordem de 105 - 106 M-1. Essa elevada constante de incorporação é devida à interação eletrostática entre as carbonilas do CB[7] e a carga positiva do anel pírilio das antocianinas. Entretanto, a segunda constante de incorporação, K12, apresenta um valor menor por causa da repulsão entre a primeira e a segunda molécula de CB[7]. A segunda constante de inclusão das antocianinas naturais apresentou um valor muito baixo em relação à segunda constante de incorporação do HMF e MMF. Essa diferença ocorreu pelo impedimento estérico provocado pelas unidades glicosídicas presentes nas antocianinas naturais. A hidratação das antocianinas do jambolão é uma reação muito rápida, ocorrendo em pH acima de 3,0. Quando o CB[7] foi adicionado às antocianinas em pH 4,62, a hidratação foi um pouco menor, mas mesmo assim a hidratação ocorreu. Após 24 horas, quando o equilíbrio das antocianinas do jambolão fosse deslocado na direção de formação das chalconas, o CB[7] foi adicionado ao meio, em elevadas concentrações. O equilíbrio de hidratação foi deslocado em direção ao cátion flavílio, indicando um aumento na estabilização desses compostos.
The anthocyanins, the largest group of natural plant pigments, are responsible for the red, purple and blue colors of a variety of flowers, fruit and leaves. Their stability is influenced by several factors, including the local pH of the medium, temperature, light and copigments. The inclusion of natural anthocyanins and their synthetic analogs, flavylium cations, in the cavity of cucurbit[7]uril, CB[7], to form host-guest complexes, was studied by fluorescence spectroscopy. The synthetic anthocyanin model compounds utilized were 7-hydroxy-4-methylalavylium (HMF) chloride and 7-methoxy-4-methylflavylium (MMF) chloride and the naturally-occurring anthocyanins were cyaniding-3-O-glucoside, cyaniding-3,5-di-O-glucoside and the anthocyanins extracted from jambolão (Syzygium cumini) fruit. The inclusion complexes of the anthocyanins and synthetic anthocyanin analogs with CB[7] presented a stoichiometry of 1:2, with one molecule of guest and two molecules of host. The stoichiometry of the inclusion and the incorporation equilibrium constants were determined from the binding isotherms by non-linear regression. For the synthetic flavylium ions, the stoichiometry was also verified using the method of continuous variations or Job plots. The first binding constant, K11, between the anthocyanins or flavylium ions and CB[7] was of the order of 105-106 M-1. This large equilibrium constant for incorporation reflects the electrostatic interaction between the carbonyl groups of CB[7] and the positive charge of the pyrilium ring of the anthocyanins. The binding constant for the second CB[7], K12, has a smaller value due to the repulsion between the first and second molecules of CB[7]. The second binding constant for the inclusion of the natural anthocyanins was much smaller than that of the synthetic anthocyanin analogs HMF and MMF. This difference was due to the steric hindrance afforded by the sugar residues present in the natural anthocyanins. The hydration of the anthocyanins of jambolão is very rapid above pH 3. When CB[7] was added to a mixture of jambolão anthocyanins at pH 4.62, the extent of hydration was diminished, but partial hydration did still occur. After equilibration at pH 4.62 for 24 hrs to form the chalcones, addition of high concentrations of CB[7] shifted the equilibrium back in the direction of the flavylium cation form of the anthocyanins, demonstrating the increase in the stabilization of this form upon host-guest complexation.

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14

Saha, Subhadeep. „Study to explore the formation of host - guest inclusion complexes of cyclodextrins with biologically active moleculars and crown ethers with ionic liquids by spectroscopic and physicochemical techniques“. Thesis, University of North Bengal, 2018. http://ir.nbu.ac.in/handle/123456789/2648.

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15

Escobar, González Luis. „Molecular containers based on aryl-extended calix[4]Pyrroles“. Doctoral thesis, Universitat Rovira i Virgili, 2019. http://hdl.handle.net/10803/668442.

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Aquesta Tesi s'ocupa del disseny i síntesi de receptors còncaus que posseeixen cavitats hidrofíliques: receptors covalents, caixes metàl·liques i càpsules no covalents. Per a la seva construcció, triem la bastida de calix[4]pirrol aril-estès (C[4]P-AE), que proporciona una cavitat aromàtica profunda tancada en un extrem per un lloc d'unió polar i oberta a l'extrem oposat. També investiguem les propietats de reconeixement dels receptors sintetitzats en dissolvents orgànics així com en aigua. Específicament, descrivim un mètode sintètic per l'allargament de la cavitat de C[4]P-AEs que condueix a derivats súper aril-estesos (C[4]P-SAE). Primer, vam preparar un C[4]P-SAE tetra-èster i realitzem estudis d'enllaç amb una sèrie de N-òxids en dissolució de cloroform. Els complexos del C[4]P-SAE tenien una estequiometria 1:1 i eren termodinàmicament i cinèticament altament estables. Els resultats destaquen les propietats d'unió superiors del receptor C[4]P-SAE davant l'inicial aril-estès. A continuació, sintetitzem C[4]P-SAEs amb vuit grups ionitzables (octa-àcid) o carregats (octa-piridini). Els últims C[4]P-SAEs eren solubles en aigua bàsica o neutra. Nosaltres vam determinar l'estabilitat termodinàmica dels seus complexos d'inclusió amb una sèrie de N-òxids de piridina, que tenien diferents residus no polars en la seva posició per. En base a aquests resultats, quantifiquem la magnitud de l'efecte hidrofòbic que opera a aquests complexos de C[4]P-SAE. També reportem l'auto-assamblatge de caixes metàl·liques i càpsules, que presenten cavitats tancades. Referent a això, vam mostrar que un lligant C[4]P-SAE tetra-piridina s'auto-assembla en una caixa mono-metàl·lica de Pd(II)/Pt(II). Estudiem l'encapsulació de substrats polars de mida considerables en la cavitat de la caixa. Els resultats obtinguts en la caracterització cinètica dels complexos de la caixa ens van permetre proposar mecanismes d'inclusió/intercanvi dels substrats. Finalment, descrivim els estudis de dimerització d'una tetra-urea basada en un SAE-C[4]P per donar càpsules no covalents estabilitzades per enllaços d'hidrogen.
Esta Tesis se ocupa del diseño y síntesis de receptores cóncavos que poseen cavidades hidrofílicas: receptores covalentes, cajas metálicas y cápsulas no covalentes. Para su construcción, elegimos el andamio de calix[4]pirrol aril-extendido (C[4]P-AE), que proporciona una cavidad aromática profunda cerrada en un extremo por un sitio de unión polar y abierta en el extremo opuesto. Nosotros investigamos las propiedades de reconocimiento molecular de los receptores sintetizados tanto en disolventes orgánicos como en agua. Específicamente, describimos un método sintético para el alargamiento de la cavidad de C[4]P-AEs que conduce a derivados súper aril-extendidos (C[4]P-SAE). Primero, preparamos un C[4]P-SAE tetra-éster y realizamos estudios de enlace con una serie de N-óxidos en disolución de cloroformo. Los complejos del C[4]P-SAE tenían una estequiometría 1:1 y eran termodinámicamente y cinéticamente altamente estables. Los resultados destacan las propiedades de unión superiores del receptor C[4]P-SAE frente al inicial aril-extendido. A continuación, sintetizamos C[4]P-SAEs con ocho grupos ionizables (octa-ácido) o cargados (octa-piridinio). Los últimos C[4]P-SAEs eran solubles en agua básica o neutra. Nosotros determinamos la estabilidad termodinámica de sus complejos de inclusión con una serie de N-óxidos de piridina, que tenían diferentes residuos no polares en su posición para. En base a estos resultados, cuantificamos la magnitud del efecto hidrofóbico que opera en estos complejos de C[4]P-SAE. También reportamos el auto-ensamblaje de cajas metálicas y cápsulas no covalentes, que presentan cavidades cerradas. A este respecto, mostramos que un ligando C[4]P-SAE tetra-piridina se auto-ensambla en una caja mono-metálica de Pd(II)/Pt(II). Estudiamos la encapsulación de substratos polares neutros en la cavidad de la caja. Los resultados obtenidos en la caracterización cinética de los complejos de la caja nos permitieron proponer mecanismos para los procesos de inclusión/intercambio de los sustratos. Finalmente, describimos los estudios de dimerización de un SAE-C[4]P tetra-urea en cápsulas diméricas estabilizadas a través de interacciones de enlaces de hidrógeno.
This Thesis deals with the design and synthesis of concave receptors possessing hydrophilic cavities: covalent receptors, metallo-cages and non-covalent capsules. For their construction, we chose the aryl-extended calix[4]pyrrole scaffold (AE-C[4]P), which delivers a deep aromatic cavity closed at one end by a polar binding site and opened at the opposite end. We investigated the binding properties of the synthesized receptors in both organic solvents and water. Specifically, we describe a synthetic approach for the elongation of the cavity of AE-C[4]Ps leading to super aryl-extended derivatives (SAE-C[4]P). First, we prepared a tetra-ester SAE-C[4]P and conducted binding studies with a series of N-oxides in chloroform solution. The SAE-C[4]P complexes had 1:1 stoichiometry and were thermodynamically and kinetically highly stable. The results highlight the superior binding properties of the SAE-C[4]P receptor versus the parent aryl-extended. Next, we synthesized SAE-C[4]Ps bearing eight ionizable (octa-acid) or charged (octa-pyridinium) groups. The later SAE-C[4]Ps were soluble in basic or neutral water. We determined the thermodynamic stability of their inclusion complexes with a series of pyridyl N-oxides, having different non-polar residues at their para-position. Based on these results, we quantified the magnitude of the hydrophobic effect operating in these SAE-C[4]P complexes. We also report the self-assembly of metallo-cages and non-covalent capsules, featuring enclosed cavities. In this regard, we show that a tetra-pyridyl SAE-C[4]P ligand self-assembles into a mono-metallic Pd(II)/Pt(II)-cage. We studied the encapsulation of neutral polar guests in the cage’s cavity. The results obtained in the kinetic characterization of the cage complexes allowed us to propose viable mechanisms for the guest inclusion/exchange processes. Finally, we describe the dimerization studies of a tetra-urea SAE-C[4]P into dimeric capsules stabilized through hydrogen-bonding interactions.

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Daver, Henrik. „Quantum Chemical Modeling of Phosphoesterase Mimics and Chemistry in Confined Spaces“. Doctoral thesis, Stockholms universitet, Institutionen för organisk kemi, 2017. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-148259.

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In this thesis, density functional theory is employed in the study of two kinds of systems that can be considered to be biomimetic in their own ways. First, three binuclear metal complexes, synthesized by the group of Prof. Ebbe Nordlander, have been investigated. The complexes are designed to resemble the active sites of phosphatase enzymes and have been examined in complexes where either two Zn(II) ions or one Fe(III) and one Mn(II) ion are bound. These dinuclear compounds were studied as catalysts for the hydrolysis of bis(2,4-dinitrophenyl) phosphate and the transesterification of 2-hydroxypropyl p-nitrophenyl phosphate, which are model systems for the same reactions occurring in DNA or RNA. It was found that the two reactions take place in similar ways: a hydroxide ion that is terminally bound to one of the metal centers acts either as a nucleophile in the hydrolysis reaction or as a base in the transesterification. The leaving groups depart in an effectively concerted manner, and the formed catalyst-product complexes are predicted to be the resting states of the catalytic cycles. The rate-determining free energy barriers are identified from the catalyst-product complex in one catalytic cycle to the transition state of nucleophilic attack in the next. Another type of biomimetic modeling is made with an aim of imitating the conceptual features of selective binding of guests and screening them from solute-solvent interactions. Such features are found in so-called nanocontainers, and this thesis is concerned with studies of two capsules synthesized by the group of Prof. Julius Rebek, Jr. First, the cycloaddition of phenyl acetylene and phenyl azide has experimentally been observed to be accelerated in the presence of a capsule. Computational studies were herein performed on this system, and a previously unrecognized structure of the capsule is discovered. Two main factors are then identified as sources of the rate acceleration compared to the uncatalyzed reaction, namely the reduction of the entropic component and the selective destabilization of the reactant supercomplex over the transition state. In the second capsule study, the alkane binding trends of a water-soluble cavitand was studied. It is found that implicit solvation models fail severely in reproducing the experimental equilibrium observed between binding of n-decane by the cavitand monomer and encapsulation in the capsule dimer. A mixed explicit/implicit solvation protocol is developed to better quantify the effect of hydrating the cavitand, and a simple correction to the hydration free energy of a single water molecule is proposed to remedy this. The resulting scheme is used to predict new hydration free energies of the cavitand complexes, resulting in significant improvement vis-à-vis experiments. The computational results presented in this thesis show the usefulness of the quantum chemical calculations to develop understanding of experimental trends observed for substrate binding and catalysis. In particular, the methodology is shown to be versatile enough such that experimental observations can be reproduced for such diverse systems as studied herein.

At the time of the doctoral defense, the following paper was unpublished and had a status as follows: Paper 5: Manuscript.

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Smith, Anne Catherine. „Cyclodextrin host-guest and pseudorotaxane complexes“. Thesis, National Library of Canada = Bibliothèque nationale du Canada, 1997. http://www.collectionscanada.ca/obj/s4/f2/dsk2/ftp04/mq20700.pdf.

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18

Cameron, Diana Louise. „Pressure perturbation calorimetry of host-guest complexes“. Thesis, University of Glasgow, 2004. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.404451.

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19

Guerra, Roberto, Andrea Benassi, Andrea Vanossi, Ming Ma und Michael Urbakh. „Friction and adhesion mediated by supramolecular host–guest complexes“. Royal Society of Chemistry, 2016. https://tud.qucosa.de/id/qucosa%3A36377.

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The adhesive and frictional response of an AFM tip connected to a substrate through supramolecular host–guest complexes is investigated by dynamic Monte Carlo simulations. Here, the variation of the pull-off force with the unloading rate recently observed in experiments is unraveled by evidencing simultaneous (progressive) breaking of the bonds at fast (slow) rates. The model reveals the origin of the observed plateaus in the retraction force as a function of the tip-surface distance, showing that they result from the tip geometrical features. In lateral sliding, the model exhibits a wide range of dynamic behaviors ranging from smooth sliding to stick-slip at different velocities, with the average friction force determined by the characteristic formation/rupture rates of the complexes. In particular, it is shown that for some molecular complexes friction can become almost constant over a wide range of velocities. Also, we show the possibility of exploiting the ageing effect through slide-hold-slide experiments, in order to infer the characteristic formation rate. Finally, our model predicts a novel ‘‘antiageing’’ effect which is characterized by a decrease of the static friction force with the hold time. Such an effect is explained in terms of enhancement of adhesion during sliding, especially observed at high driving velocities.

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20

Metherell, A. J. „Self-assembly and host-guest studies of heteronuclear coordination complexes“. Thesis, University of Sheffield, 2014. http://etheses.whiterose.ac.uk/7365/.

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This thesis is primarily concerned with the synthesis and characterisation of heterometallic polynuclear coordination structures, but also contains host-guest studies of mononuclear complexes. Chapter One consists of an introduction to self-assembly and supramolecular chemistry. Recent examples of coordination cages are given along with previous work from the Ward group. An introduction to recent efforts in the field of heterometallic supramolecular chemistry is also given. Chapter Two describes the use of a series of mononuclear Ru(II) complexes to act as models for the vertices of coordination cages. A simple and general synthetic procedure is described which will allow access to a wide range of substituted analogues of [Ru(LH)3]2+ as their pure fac and mer isomers. It has been shown that the fac-[RuL3]2+ complexes bind to isoquinoline N-oxide more strongly than the mer isomer, but much less strongly than the complete cage complex due to the presence of competing anions, which are excluded from the cage cavity. Chapter Three describes the formation of a series of heteronuclear coordination cages from inert and labile subcomponents. The synthesis of a range of mononuclear [RuL2]2+ and [RuL3]2+ complexes as either a mixture of mer and fac isomers or pure fac is discussed, followed by the self-assembly of two heterometallic cubes [Ru4Cd4(L1,5-nap)12]16+ and [Ru4Co4(Lm-Ph)12]16+, a [Ru4Cd12(Lp-Ph)12(L1,4-nap)12]32+ cage, the adamantoid cage [{Ru(Lp-Ph)3}4Ag6]14+, and the trinuclear [{Ru(Lo-Ph)2}2Ag]5+. Chapter Four describes the syntheses and characterisation of a family of asymmetric ligands based upon pyrazolyl-pyridine and catecholamide binding moeties connected by aromatic spacers. The synthesis and structural determination of a tetrameric hetero-octanuclear cyclic helicate [Ti4Zn4(L1,3)8(μ-OMe)8] with the ligand H2L1,3 is described. Chapter Five describes the efforts towards functionalising the exterior of M8L12 cages. The synthesis of the aniline functionalised ligand Lan is discussed, which self-assembles with Co(II) to form a [Co8(Lan)12]16+ cube. Functionalising the ligand with ferrocene to form LFc results in the self-assembly process with Co(II) now forming a [Co6(LFc)9]12+ structure.

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21

Chretien, Michelle N. „Photochemical, photophysical, and photobiological studies of zeolite guest-host complexes“. Thesis, University of Ottawa (Canada), 2005. http://hdl.handle.net/10393/29205.

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This thesis focuses on the photochemistry and photophysics of a variety of zeolite complexes, from catalysts to sunscreens. The first chapter describes the preparation and photophysical and photochemical characterization of two new photocatalytic materials. The catalysts are based on a multi-component zeolite, host-guest complex and the interaction between components was probed using time-resolved spectroscopic techniques. The catalytic efficiency, in terms of the ability to photodegrade biological contaminants, was also investigated. These studies were performed with the aim of developing efficient catalysts for wastewater remediation which can be used with solar (visible) radiation. In subsequent chapters, zeolite materials have been used as matrices for the stabilization of various transient or reactive species. In the case of ZSM-5-type zeolite, the dibenzotropylium cation was rendered indefinitely persistent allowing the examination of its excited-state behaviour. The geometric restriction within the cavities also permits the observation of electron transfer chemistry in the absence of a nucleophilic addition reaction with the electron donor. In a second example, ketoprofen (a non-steroidal anti-inflammatory drug) was found to undergo intrazeolite photodecarboxylation to generate a benzylic carbanion. The lifetime of the zeolite-encapsulated carbanion was found to be fifty times longer than in solution. The enhanced lifetime allows intermolecular nucleophilic addition chemistry to compete with protonation, effectively, a photo-initiated Grignard-type reaction is observed. In Chapter 6, fluorescence is used as tool to probe both intra- and interzeolite interactions. In the first part, a zeolite-entrapped radical probe was prepared by ship-in-a-bottle synthesis for the investigation of radical percolation in the zeolite matrix. The probe is a molecular dyad containing a persistent free-radical and a quenched fluorophore. When the probe radical couples with a carbon-centered radical, the probe fluorescence is restored and in this way free-radical species in heterogeneous systems can be conveniently examined. In the second section, zeolite particles were irreversibly labeled with a biologically-compatible fluorophore (also by ship-in-a-bottle synthesis). The last part of this thesis deals with a project relating to supramolecular sunscreens. (Abstract shortened by UMI.)

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22

Tošner, Zdeněk. „NMR investigations of host-guest complexes and their dynamic properties /“. Stockholm : Prague : Division of physical chemistry, Stockholm University ; Charles University, 2005. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-347.

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23

Streb, Carsten. „Functional polyoxometalate assemblies : from host-guest complexes to porous frameworks“. Thesis, University of Glasgow, 2008. http://theses.gla.ac.uk/120/.

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The host-guest chemistry of two sets of isopolyoxometalate clusters is investigated. In particular the binding modes of cationic alkali and alkali earth metals through coordinative interactions with the cluster anions {Mo36} and {W36} were compared and contrasted. It was shown that the ionic radii of the cations are crucial in the isolation of discrete molecules or infinite 3D frameworks. Crystal engineering allowed the introduction of organic amine guest molecules by the formation of a set of intermolecular interactions between the cluster anions and the amine cations. In addition it was shown that by engaging the ammonium guest molecules in additional supramolecular interactions, the framework assembly in the solid state could be directed. Further investigations focused on the assembly of supramolecular polyoxometalate-based framework materials where organic ammonium cations were used as hydrogen-bond donors. The structural effects of three amines were compared and contrasted and it was established that the use of rigid planar molecules resulted in the formation of 2D networks whereas the use of flexible amines gave supramolecular 1D chains. Based on these results the synthesis of a functional framework was achieved; a three-component approach allowed the formation of a chiral, porous framework which shows structural stability and reversible solvent sorption properties. In a different approach, the cross-linking of polyoxometalates using transition metal linkers in organic solvents was studied. It was shown that silver(I) cations are highly versatile linking units and allow the linking of {V10} cluster anions into 1D zigzag chains and 2D planar networks. The silver units assemble into supramolecular, trinuclear complexes which are supported by bridging organic ligands. Careful choice of the reaction conditions allowed the formation of a 3D framework based on {W12} units. The tungstate clusters are cross-linked by dinuclear {Ag2} linkers which are held together by argentophilic silver-silver interactions and result in the formation of a porous framework. The material features reversible sorption capabilities and can be used to sequester small molecules as well as transition metal cations from organic solvents.

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Lacy, Stephen Michael. „Redox-active cyclophane host molecules for the inclusion of cationic and neutral guest species“. Thesis, University of Oxford, 1993. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.333410.

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25

Löffler, Susanne. „Host-Guest Chemistry of Acridone-based Coordiantion Cages“. Doctoral thesis, Niedersächsische Staats- und Universitätsbibliothek Göttingen, 2018. http://hdl.handle.net/11858/00-1735-0000-002E-E415-6.

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26

Yasmin, Ananya. „Investigation of Host Guest Inclusion Complexations and Diverse Interactions of Some Industrially and Biologically Potent Molecules in Assorted Phases by Physicochemical Methodologies“. Thesis, University of North Bengal, 2019. http://ir.nbu.ac.in/handle/123456789/2854.

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27

Holman, K. Travis. „The host-guest chemistry of new members in the cyclotriveratrylene family of cavitands /“. free to MU campus, to others for purchase, 1998. http://wwwlib.umi.com/cr/mo/fullcit?p9924887.

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28

Chiba, Yusuke. „Template Synthesis of Structure-Controlled Porphyrin Tubes and Those Inclusion and Optical Properties“. Kyoto University, 2018. http://hdl.handle.net/2433/232050.

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Bradbury, Adam John, und babradbury@optusnet com au. „METAL ION ACTIVATED ANION SENSORS“. Flinders University. School of Chemistry Physics and Earth Sciences, 2007. http://catalogue.flinders.edu.au./local/adt/public/adt-SFU20080319.125059.

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A series of new, octadentate, fluorescent, macrocyclic ligands have been prepared with a view to using them to study aromatic anion sequestration. The eight-coordinate Cd(II) complexes of the ligands have been shown capable of acting as receptors for a range of aromatic oxoanions. This has been demonstrated by perturbation of both 1H NMR chemical shift values and the anthracene derived fluorescence emission intensity as the potential guest anion and the host are combined. Non-linear least squares regression analysis of the resulting titration curves leads to the determination of binding constants in 20% aqueous 1,4-dioxane which lie in the range 10^2.3 M-1 (benzoate) to 10^7.5 M-1 (2,6-dihydroxybenzoate). By reference to the X-ray determined structures of related, but non-fluorescent inclusion complexes, the primary anion retention force is known to arise from hydrogen bonding between the anion and four convergent hydroxy groups that exist at the base of a cavity that develops in the complexes as their aromatic groups juxtapose upon coordination. This work reveals significant stability enhancement when hydroxy groups are positioned on the anion at points where O-H...pi hydrogen bonding to the aromatic rings that constitute the walls of the cavity becomes geometrically possible.

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Canuto, Holly Corianda. „Investigation by solid-state NMR into the dynamics of organometallic and host-guest complexes“. Thesis, University of Oxford, 2002. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.270339.

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31

Lam, Ho-chuen, und 林浩銓. „Design, synthesis and host-guest chemistry of rhodamine derivatives and their transition metal complexes“. Thesis, The University of Hong Kong (Pokfulam, Hong Kong), 2012. http://hdl.handle.net/10722/198806.

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New classes of luminescent transition metal complexes, including the systems of rhenium(I) tricarbonyl diimine, cyclometalated iridium(III) diimine, cyclometalated rhodium(III) diimine, ruthenium(II) diimine and ruthenium(II) terpyridine complexes tethered with rhodamine moieties, have been synthesized. The X-ray crystal structure of one of the cyclometalated rhodium(III) diimine complexes with rhodamine pendants, [Rh(SPLC2N2)(ppy)2](PF6) has been determined. The molecular structure of [Rh(SPLC2N2)(ppy)2](PF6) showed a distorted octahedral geometry and the rhodamine moiety was found in a spirolactam closed-ring form. All of them were found to exhibit emission in fluid solution. The emissions of rhenium(I) tricarbonyl diimine and ruthenium(II) polypyridyl complexes are derived from the triplet metal-to-ligand charge transfer (3MLCT) excited state, i.e. from dπ orbital of the rhenium(I) or ruthenium(II) metal center to the π* orbital of the diimine ligand; while that of cyclometalated iridium(III) diimine complexes is (3MLCT) [dπ(Ir) → π*(N^N)] and that of cyclometalated rhodium(III) diimine complexes involves the (3IL) [π → π*(N^C)] excited state, probably mixed with (3MLCT) [dπ(Rh) → π*(N^C)] character. The cation-binding properties of these complexes toward alkali, alkaline-earth and transition-metal cations were investigated by electronic absorption and emission spectrophotometries. Some of them were found to exhibit new low-energy absorption and emission bands, characteristic of the rhodamine absorption and emission, with high selectivity and sensitivity for certain transition metal cations. A series of rhodamine-appended Schiff base organic compounds has also been synthesized in order to explore their capability as luminescent lanthanide ion sensors. The lanthanide ion binding properties of one of the compounds in acetonitrile were examined. Upon addition of lanthanide ions, new intense low-energy electronic absorption and emission bands were also observed, characteristic of the rhodamine absorption and emission, demonstrating its lanthanide ion sensing behaviour.
published_or_final_version
Chemistry
Master
Master of Philosophy

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Farabi, Shiva. „Luminescent assemblies based on surface active transition metal complexes and supramolecular host-guest systems“. Thesis, University of Birmingham, 2012. http://etheses.bham.ac.uk//id/eprint/3833/.

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Miniaturisation of devices and components is becoming increasingly important in the field of molecular devices. The design of multicomponent supramolecular systems that undergo photoinduced energy or electron transfer processes has been well recognised in view of its potential for development of nanosized molecular devices for solar energy conversion and components in photonic devices. Consequently research has expanded to the properties of monolayers formed from rather simple organic molecules to biological systems and metal complexes. In the present approach, surface active Ru(II) and Os(II) complexes have been designed. Their attachment to surfaces and their photophysical properties in solution, as powders and as self-assembled monolayers have been investigated. The complexes present relatively high quantum yields and long lifetimes in solution, as powders and in monolayers. The complexes have been developed further to carry \(\beta\)-cyclodextrin recognition sites in their structure. This new group of molecules opens a window into guest-host chemistry on surfaces, with the view to examining photophysical properties of supramolecular functional surface-active systems. The surface active Ru(II) and Os(II) complexes bearing \(\beta\)-cyclodextrin exhibit formation of emissive monolayers. Later Ir(III) and Ru(II) metalloguests with a specific design to bind to \(\beta\)-cyclodextrin cavity have been synthesised and the photo-induced communication between metals were investigated both in solution and on gold surface. Finally, we propose a new and efficient method of sensitising Nd(III) NIR emission by non-covalent attachment of a BODIPY dye attached to \(\beta\)-cyclodextrin (BODIPY-CD). The BODIPY-CD has been proved to be a good sensitizer for neodymium complexes. This is the first time that NIR lanthanides have been sensitised through non-covalent host-guest approach using cyclodextrin. The inclusion of the hydrophobic biphenyl and phenyl tails in the cyclodextrin has been proved by the NMR studies.

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Cametti, Massimo. „Salophen-Uranyl Complexes as Supramolecular Receptors“. Doctoral thesis, La Sapienza, 2005. http://hdl.handle.net/11573/917517.

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34

Waymark, Christopher Peter. „Studies towards a novel synthetic receptor for small peptides“. Thesis, University of Southampton, 1995. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.294980.

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35

Hulushe, Siyabonga Theophillus. „Guest inclusion behaviour of zirconium(IV)- based polycarboxylate complexes: a study of metal-organic frameworks“. Thesis, Rhodes University, 2018. http://hdl.handle.net/10962/63710.

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36

Biplab, Rajbanshi. „Investigation of host- guest inclusion complexation of some biologically potent molecules and solvent consequences of some food preservations with the manifestation of synthesis, characterization and innovative applications“. Thesis, University of North Bengal, 2020. http://ir.nbu.ac.in/handle/123456789/3963.

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37

裴雍蓮 und Yung-lin Pui. „Syntheses, luminescence studies and host-guest chemistry of d10 and d6metal complexes containing diimine and/or chalcogenolate ligand“. Thesis, The University of Hong Kong (Pokfulam, Hong Kong), 2000. http://hub.hku.hk/bib/B43894367.

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38

Pui, Yung-lin. „Syntheses, luminescence studies and host-guest chemistry of d10 and d6 metal complexes containing diimine and/or chalcogenolate ligand“. Click to view the E-thesis via HKUTO, 2000. http://sunzi.lib.hku.hk/hkuto/record/B43894367.

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39

Yip, Sung-kong, und 葉崇江. „Design, synthesis, characterization and luminescence properties of alkynylgold(I) complexes: strategies towardssupramolecular architectures and host guest chemistry“. Thesis, The University of Hong Kong (Pokfulam, Hong Kong), 2005. http://hub.hku.hk/bib/B31941734.

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40

Symmers, Paul Robert. „Synthesis and properties of kinetically robust metallosupramolecular tetrahedra“. Thesis, University of Edinburgh, 2014. http://hdl.handle.net/1842/10003.

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The fascinating field of molecular capsules has recently begun to see the creation of structures that, medicated by the encapsulation of guest molecules within their central cavity, are able to change the properties or reactivity of the substrate. The current capsule designs are however, prone to exchange of either part or whole ligands. This exchange or the capsule's subsequent disassembly can lead to loss of the cavity or modification of their external properties, and is a barrier to their more widespread application, a problem this work seeks to address by creating more a robust capsule structure. This thesis presents the design, synthesis and properties displayed by three novel capsules. All the species presented share a similar supramolecular tetrahedral structure, but their properties deviate significantly, showing either switchable behaviour, spin-crossover or a novel synthetic route to a kinetically inert structure. Improvements in the design have led to a final capsule that is water-soluble, robust, non-toxic and has been shown to encapsulate a range of guests. Chapter 1 includes an overview of the types of capsule constructed in literature and their possible application. The fundamental properties of these capsules are identified, with emphasis given to a discussion of mechanisms underlying their encapsulation phenomena. Chapter 2 describes efforts to construct a tetrahedral capsule based on iron(II) and an oxime ligand. While the use of an oxime motif achieved the aim of preventing exchange of the external groups, the capsule also displayed the surprising property of possessing a solvent responsive assembly-disassembly process. This potentially provides a basis for 'on-demand' encapsulation by being able to choose when to have hydrophobic cavity available for guests. Chapter 3 details the synthesis of a tetrahedral capsule containing iron (II) coordinated by a pyridyl-triazole bonding motif. the spin-crossover properties of the complex were initially demonstrated in the solid state, however, when in solution the capsule displayed the unusual ability of spin-crossover mediated structural rearrangement. Chapter 4 demonstrates the synthesis of a robust capsule. The synthetic route shown alleviates the problems surrounding the construction of inert species in a self-assembly process. Based around a cobalt (III) cation, the stability of the capsule to carious conditions is examined and its host-guest chemistry is explored, revealing some insights into the encapsulation behaviour of this structure.

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41

Martínez, Agramunt Víctor. „Nickel and palladium supramolecular organometallic complexes based on NHC-ligands with polyaromatic moieties for host-guest chemistry studies“. Doctoral thesis, Universitat Jaume I, 2020. http://dx.doi.org/10.6035/14104.2020.366143.

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Se ha obtenido una nueva familia de cuatro Complejos Organometálicos Supramoleculares (SOCs) basados en pireno. Dentro de los cuales se ha desarrollado un nuevo receptor de PAH, capaz de discernir entre los diferentes PAH en función de su forma, tamaño, y número de electrones-pi. Hemos desarrollado una estrategia eficiente para la extracción de PAH, que son compuestos tóxicos y carcinogénicos, en disolventes orgánicos. Paralelamente, se han obtenido dos receptores de fulereno, capaces de adaptar su tamaño a la forma del fulereno. Debido a la mayor afinidad respecto a un fulereno específico, mostramos un potencial nuevo método de purificación de fulerenos. Describimos el primer sistema host-guest utilizado como fotosensibilidazor en la generación de oxígeno singlete. Este SOC con fulereno atrapado, fue capaz de oxidar una gran variedad de alquenos utilizando el oxígeno singlete generado a partir de aire a presión atmosférica y luz visible. Finalmente se encapsularon multiples guests.
Three nickel-based and one palladium-based supramolecular organometallic cages have been prepared. These four cages are based on a N-heterocyclic carbene ligand with a pyrene tag, that has been key in the subsequent applications of the cage together with the inner cavity. By pi-stacking interactions, it has been possible to encapsulate both polycylic aromatic hydrocarbons and fullerenes. The interest on first group of compounds is based on their accurate toxicity while the fullerenes are interesting due to their added value. It was possible to extract the first group of molecules from an organic media through the encapsulation inside the supramolecular cages. The host-guest adduct formed with fullerenes encapsulated inside the palladium cage was used as photocatalyst of aromatic, cyclic and acyclic substrates via singlet oxygen generation. The same palladium cage was used as receptor for multiple stacks of polyaromatic compounds.
Programa de Doctorat en Ciències

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42

Yip, Sung-kong. „Design, synthesis, characterization and luminescence properties of alkynylgold(I) complexes strategies towards supramolecular architectures and host guest chemistry /“. Click to view the E-thesis via HKUTO, 2005. http://sunzi.lib.hku.hk/hkuto/record/B31941734.

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43

Tang, Pui-ling, und 鄧佩玲. „Synthesis, luminescence and host-guest chemistry of mono- and dinuclear platinum(II) complexes of pyridyl and diphosphine ligands“. Thesis, The University of Hong Kong (Pokfulam, Hong Kong), 2002. http://hub.hku.hk/bib/B31243654.

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44

Tang, Pui-ling. „Synthesis, luminescence and host-guest chemistry of mono- and dinuclear platinum(II) complexes of pyridyl and diphosphine ligands /“. Hong Kong : University of Hong Kong, 2002. http://sunzi.lib.hku.hk/hkuto/record.jsp?B25155040.

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45

He, Xiaoming. „Design, synthesis and characterization of alkynyl- and thiolato- gold (I) complexes with various receptor groups for host-guest chemistry“. Click to view the E-thesis via HKUTO, 2010. http://sunzi.lib.hku.hk/hkuto/record/B43571979.

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46

Li, Chi-kwan. „Gold(I) and Gold(II) phosphine complexes exhibiting weak AuI ... AuI interactions and unsupported AuII-AuII bonds : syntheses, spectroscopy, host-guest chemistry and reactivity studies /“. Hong Kong : University of Hong Kong, 2002. http://sunzi.lib.hku.hk/hkuto/record.jsp?B25155295.

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47

Coupry, Damien E., Matthew A. Addicoat und Thomas Heine. „Explicit treatment of hydrogen bonds in the universal force field: Validation and application for metal-organic frameworks, hydrates, and host-guest complexes“. AIP Publishing, 2017. https://ul.qucosa.de/id/qucosa%3A21499.

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A straightforward means to include explicit hydrogen bonds within the Universal Force Field (UFF) is presented. Instead of treating hydrogen bonds as non-bonded interaction subjected to electrostatic and Lennard-Jones potentials, we introduce an explicit bond with a negligible bond order, thus maintaining the structural integrity of the H-bonded complexes and avoiding the necessity to assign arbitrary charges to the system. The explicit hydrogen bond changes the coordination number of the acceptor site and the approach is thus most suitable for systems with under-coordinated atoms, such as many metalorganic frameworks; however, it also shows an excellent performance for other systems involving a hydrogen-bonded framework. In particular, it is an excellent means for creating starting structures for molecular dynamics and for investigations employing more sophisticated methods. The approach is validated for the hydrogen bonded complexes in the S22 dataset and then employed for a set of metal-organic frameworks from the Computation-Ready Experimental database and several hydrogen bonded crystals including water ice and clathrates. We show that the direct inclusion of hydrogen bonds reduces the maximum error in predicted cell parameters from 66% to only 14%, and the mean unsigned error is similarly reduced from 14% to only 4%. We posit that with the inclusion of hydrogen bonding, the solvent-mediated breathing of frameworks such as MIL-53 is nowaccessible to rapid UFF calculations, which will further the aim of rapid computational scanning of metal-organic frameworks while providing better starting points for electronic structure calculations.

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Li, Chi-kwan, und 李志君. „Gold(I) and Gold(II) phosphine complexes exhibiting weak AuI... AuI interactions and unsupported AuII-AuII bonds: syntheses, spectroscopy, host-guest chemistry and reactivity studies“. Thesis, The University of Hong Kong (Pokfulam, Hong Kong), 2002. http://hub.hku.hk/bib/B31243332.

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Shields, Dylan J. „Photochemistry of Organic Azides, Quinones, and Peroxides in Solution, Crystals, Super Molecular Complexes and Cryogenic Matrices“. University of Cincinnati / OhioLINK, 2019. http://rave.ohiolink.edu/etdc/view?acc_num=ucin157441745178423.

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Galstyan, Anzhela [Verfasser], Bernhard [Akademischer Betreuer] Lippert und Jens [Gutachter] Müller. „Discrete supramolecular metal complexes : Synthesis, structures, host-guest chemistry with anions, and DNA binding properties / Anzhela Galstyan. Betreuer: Bernhard Lippert. Gutachter: Jens Müller“. Dortmund : Universitätsbibliothek Dortmund, 2011. http://d-nb.info/1103472453/34.

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