Dissertations / Theses on the topic 'Fundamental chemistry'
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Tun, Zin-Min. "Fundamental Chlorophosphazene Chemistry." University of Akron / OhioLINK, 2011. http://rave.ohiolink.edu/etdc/view?acc_num=akron1321278169.
Full textWheatley, James Ernest. "Fundamental chemistry of carbon dioxide capture." Thesis, University of Leeds, 2017. http://etheses.whiterose.ac.uk/18363/.
Full textStiel, Jason A. "Fundamental Chemistry of Chlorophosphazenes and Polysilanes." University of Akron / OhioLINK, 2016. http://rave.ohiolink.edu/etdc/view?acc_num=akron1467990664.
Full textLamm, Ashley, and Ashley Lamm. "Fundamental Chemistry of 1,2-Dihydro-1,2-Azaborines." Thesis, University of Oregon, 2012. http://hdl.handle.net/1794/12514.
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Saleh, Nidal. "Chiral complexes : from fundamental chirality to helicene chemistry." Thesis, Rennes 1, 2013. http://www.theses.fr/2013REN1S112/document.
Full textIn this PhD work, we first investigated a fundamental aspect of chirality at the molecular level aiming to determine the parity violation (PV) energy difference between two enantiomers. We focused on chiral oxorhenium complexes for which the two corresponding enantiomers show theoretically different infrared absorption energies. Their chiroptical properties and especially their vibrational circular dichroism (VCD) were examined. Other chiral metal complexes such as platinum complexes bearing an asymmetric fluorinated carbon have also been prepared. Furthermore, we have investigated the helical chirality derived from the skew shape of ortho-fused aromatic ring. Indeed, helicenes bearing 2,2’-bipyridine functionalities were synthesized and they showed interesting photophysical and chiroptical properties. The presence of N^N’ or N-C chelating moieties enabled us to study the coordination effect of different transition metals (Re(I) and Pt(II)) on their properties and to conceive new acid-base triggered chiroptical switches
McKay, Hayley. "Fundamental studies of surface reaction mechanisms." Thesis, University of Cambridge, 2010. https://www.repository.cam.ac.uk/handle/1810/252213.
Full textWood, David John. "Fundamental studies on ionomer glasses." Thesis, University of Greenwich, 1993. http://gala.gre.ac.uk/6347/.
Full textHan, Qi. "Electrocatalysis at the Electrode-Adsorbate-Solution Interface: Fundamental Studies." Case Western Reserve University School of Graduate Studies / OhioLINK, 2019. http://rave.ohiolink.edu/etdc/view?acc_num=case1574855036013662.
Full textPappas, Iraklis. "Fundamental investigations into dinitrogen fixation by group 4 metals." Thesis, Princeton University, 2016. http://pqdtopen.proquest.com/#viewpdf?dispub=10120357.
Full textAddition of terminal or internal alkynes to a base free titanocene oxide results in synthesis of the corresponding oxometallocyclobutene. With appropriate cyclopentadienyl substitution, these compounds undergo reversible C-C reductive elimination offering a unique approach to cyclopentadienyl modification. Subsequent reactivity demonstrates the complete scission of the Ti=O multiple bond.
Cycloaddition of monosubstituted allenes with a monomeric, base free titanocene oxide resulted in isolation and crystallographic characterization of the corresponding oxatitanacyclobutanes. In solution these compounds are a mixture of (E) and (Z) isomers and interconvert by mechanisms that are dependent on the specific substitution of the allene. Facile carbonylation of the oxatitanacyclobutanes was also observed to yield rare examples of structurally characterized oxatitanacyclopentanones. These studies highlight the new chemistry available from synthesis of base free titanocene oxide compounds enabled by appropriate cyclopentadienyl substitution.
The hydrogenolysis of titanium nitrogen bonds in a family of bis(cyclopentadienyl) titanium amides, hydrazides, and imides via proton coupled electron transfer (PCET) is demonstrated. (η5-C5Me5)(py-Ph)Rh-H (py-Ph = 2-pyridylphenyl, [Rh]-H) and (η5- C5R5)(CO)3CrH ([Cr]R-H, R= H, Me) were used as catalysts for homolytic H2 activation followed by PCET to the nitrogen-containing fragment. Detailed mechanistic studies and an analysis of the underlying thermochemistry are employed to explain the decreased catalytic efficiency of [Cr]R-H compared to [Rh]-H. The N-H bond dissociation free energies (BDFEs) in 12 structurally similar compounds were determined through a combination of experimental and computational methods, providing a foundation for the use of N-H BDFEs as a metric to enable NH3 synthesis from H 2 and N2 at a well-defined metal center.
Combination of the readily available a-diimine ligand, ((ArN=C(Me)) 2 Ar = 2,6-iPr2-C6H3), (iPrDI) with air-stable nickel(II) bis(carboxylates) generated a highly active catalyst exhibiting anti-Markovnikov selectivity for the hydrosilylation of alkenes with (EtO)3SiH. The exclusive selectivity for formation of terminal alkyl silanes was also observed with internal alkenes via a tandem isomerization-hydrosilylation pathway. The hydrosilylation of 1-octene with triethoxysilane, a reaction performed commercially in the silicones industry on a scale of > 12,000,000 lbs/year, was performed on a 10 g scale with 96 % yield and >98 % selectivity for the desired product.
Pastor, Michael B. "Bimetallic Complexes| The Fundamental Aspects of Metalmetal Interactions, Ligand Sterics and Application." Thesis, University of the Pacific, 2018. http://pqdtopen.proquest.com/#viewpdf?dispub=10932512.
Full textMetal containing complexes have been used to catalyze various organic transformations for the past few decades. The success of several mononuclear catalysts led to transition metal catalysts used in pharmaceuticals, environmental, and industrial processes. While mononuclear complexes have been used extensively, bimetallic systems have received far less attention. Bimetallic or polynuclear sites are commonly found in metalloenzymes that perform elegant transformation in biological systems, underlying their significance. Inorganic chemists take inspiration from nature and design model bimetallic complexes to further study this cooperativity effect. A bimetallic platform offers many structural and functional differences such as the identity of the metal atoms and the bonding interactions between metals, which have been reflected in their unique catalytic ability and reactivity.
This dissertation encompasses work related to the computational study of metal-metal interactions of bimetallic systems, the 1H NMR study of stereochemical and conformational changes in solution of N,N'-diarylformamidines, the synthesis of dizinc formamidinate complexes, and the synthesis and catalytic ability of dicopper formamidinate complexes.
In the first part, DFT calculations are used to study factors that influence metal-metal bond lengths in various complexes. Several experimentally obtained X-ray crystal structures were used as the basis for the study. Differences in metal-metal separations were investigated through various functionals, indicating the importance of charge, orbital interactions, and formal bond order. BH&HLYP SDD/aug-CC-PVDZ geometry optimizations of octahalodimetalate anions Tc2X8n- (X = Cl, Br; n=2, 3), Re2X82- (X = Cl, Br), and Mo2Cl 84- reproduced M-M bond distance trends observed experimentally. The study demonstrated that the increase in σ and π bond strength resulted in the shortening in Tc-Tc bond distance from Tc2X 82- to Tc2X83-, which was further supported by the short Mo-Mo bond in the Mo2Cl 84- ion. This study was expanded further through the inclusion of [M2Cl4(PMe3)4] n+ (M = Tc, Re, n = 0-2) and [Mo2E4] n- (E = HPO4 or SO4, n = 2-4), allowing a systematic study on the role of charge on the metal atoms. PBEO SDD/aug-CC-PVDZ calculations revealed that both formal bond order and formal charge on the metal atoms dictate the trends in M-M bond strength.
The second half of this dissertation focuses on the synthesis and characterization of bimetallic Zn- and Cu-formamidinate complexes. The stereochemical exchange of substituted N,N'-diarylformamidines were studied through 1H NMR in various solvents. Alkyl substituents placed on the ortho positions were found to shift the isomeric equilibrium in solution through destabilization of the hydrogen-bond dimer evident in X-ray crystal structures. The Z-isomer of substituted N,N'-diarylformamidines is observed in CDCl3, C6D6, and DMSO-d6 when the ligands feature significant steric hinderance. Similar ortho substituted N,N'-diarylformamidines were also used to enforce steric interactions to limit the nuclearity of Zn-formamidinate complexes. Various dizinc formamidinate complexes were synthesized through direct and transmetalation routes. NMR and mass spectrometry were used alongside X-ray crystal structures to fully characterize the dizinc complexes. Dicopper formamidinates formed through a transmetallation route were synthesized and feature distinct short Cu …Cu separations thought to be brought about by metalophillic interactions. Preliminary results suggest catalytic ability of dicopper formamidinates in cyclopropanation and aziridination of styrene with various diazo compounds. The catalytic activity suggests the formation of dicopper carbene and nitrene intermediates, of which only few published experimentally observed examples exist in the literature.
Colson, Sophie. "Fundamental flame characteristics and combustion chemistry for ammonia/methane blended fuels." Thesis, Lyon, 2020. http://www.theses.fr/2020LYSEI103.
Full textThe study of low-carbon fuels, such as ammonia, is essential in the context of global warming. However, its combustion is challenging, particularly regarding flame stabilization and NOx emission. One solution to overcome the stabilization issues is to use a mixture of ammonia with another fuel. The aim of this thesis is the analysis of the fundamental combustion characteristics of an ammonia-methane mixture, which remains merely investigated in the literature. The objective is to understand the kinetic mechanisms leading to the formation of pollutants and the mechanisms controlling stabilization. For that purpose, this work will first focus on the combustion chemistry of these mixtures, to clarify their properties, and more specifically the structure of the flame and the emissions generated. The study of the reaction mechanisms, already validated in a limited range of conditions, showed real disparities when the range of experimental conditions is broadened. It is therefore essential to evaluate these mechanisms in diverse configurations and on a broader range of experimental results. Four detailed chemistry mechanisms were selected and evaluated in a counterflow configuration, studying the extinction stretch rate and analyzing OH and NO species profiles. The stabilization of these flames was then studied, by examining the influence of the addition of ammonia to a methane non-premixed jet flame in an air coflow. The evolution of liftoff and re-attachment limits and the hysteresis region were investigated. The dynamics of stabilization of the flame attached to the burner, its liftoff and its re-attachment have been studied to understand the particular evolution of these regimes. The results show a strong decrease in the stabilization domain with the addition of ammonia as well as a singular behavior of the re-attachment limit. Finally, the study of the attached flame highlighted the importance of aerodynamic and chemical couplings in the stabilization dynamics of the flame tip
Whittle, Carl. "Fundamental Investigations of Mechanistic Pathways of Selected Organic Reactive Intermediates." TopSCHOLAR®, 1997. http://digitalcommons.wku.edu/theses/360.
Full textPritchard, Keith L. "Fundamental processes governing calcite dissolution at high pH." Thesis, University of Oxford, 1989. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.238178.
Full textHansen, Neils Richard Stewart. "Fundamental and applied studies with fuel cell sensors." Thesis, Cardiff University, 1994. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.274561.
Full textTao, Ye Ph D. Massachusetts Institute of Technology. "Fundamental efforts for improving the sensitivity of magnetic resonance force microscopy." Thesis, Massachusetts Institute of Technology, 2011. http://hdl.handle.net/1721.1/68547.
Full text"July 2011." Cataloged from PDF version of thesis.
Includes bibliographical references (p. 20-24).
Introduction: Complete understanding of the mechanisms of biological processes, indispensable for the rational design and testing of therapeutic strategies, can be greatly facilitated by easy and rapid access to macromolecular structures at the atomic resolution. As of 2011, a general method for rapid rendering of macromolecular and cellular structures with atomic resolution represents both a major challenge and a major need in science. Such a method would prove all the more valuable to understanding the conformational complexities of protein misfolding diseases and amyloid formation phenomena , caused by complex networks of structural transition reactions linking the monomeric, oligomeric, and polymorphic fibrillar forms of disease-causing proteins, the structures of which have only been rigorously characterized in a small number of cases. To date, the majority of protein and RNA structures known have been solved by either X-ray crystallography or by NMR spectroscopy. Many requirements on the sample prevent these methods from being generally applicable to biological specimens. First, since X-ray crystallography and NMR spectroscopy are techniques based on assessing the average properties of a macroscopic sample, a high degree of sample heterogeneity undermines their ability to solve structures. Second, X-ray crystallography requires the sample protein to form ordered crystals. However, the procedure for crystallizing proteins remains a daunting trial-and-error process and important proteins like membrane proteins are impossible to crystallize in their native forms. Recent advances in solid state NMR (ssNMR) spectroscopy have made it possible to study membrane proteins, but the technique is still limited by protein size and by the need for order, at least at the local level. For these reasons, the structural studies of macromolecule that contain high degrees of conformational heterogeneity and that are large in size have remained challenging, rare, and largely tackled, with difficulty, by computational approaches.
by Ye Tao.
S.M.
Phillips, Shannon L. "Fundamental studies and applications of liquid chromatography at the critical condition /." The Ohio State University, 2002. http://rave.ohiolink.edu/etdc/view?acc_num=osu148640254458979.
Full textNichols, Jason M. "The redox chemistry of dirhodium carboxamidates from fundamental structures to catalytic functions /." College Park, Md. : University of Maryland, 2008. http://hdl.handle.net/1903/8051.
Full textThesis research directed by: Dept. of Chemical and Biomolecular Engineering. Title from t.p. of PDF. Includes bibliographical references. Published by UMI Dissertation Services, Ann Arbor, Mich. Also available in paper.
Pinkerton, Tim D. "Fundamental studies of the effect of electric fields on water-surface chemistry /." Thesis, Connect to this title online; UW restricted, 1998. http://hdl.handle.net/1773/9900.
Full textLivshits, Maksim Y. "Fundamental Investigation of PhotoActive Materials From Small Molecules to Materials." Ohio University / OhioLINK, 2017. http://rave.ohiolink.edu/etdc/view?acc_num=ohiou1490713190973503.
Full textSheridan, Phillip Michael. "High-resolution millimeter-wave spectroscopy of metal-containing species: Examining fundamental ligand interactions." Diss., The University of Arizona, 2003. http://hdl.handle.net/10150/284335.
Full textXu, Jing. "FUNDAMENTAL STUDIES OF ELECTROCATALYTIC SYSTEMS WITH RELEVANCE TO ENERGY CONVERSION AND STORAGE." Case Western Reserve University School of Graduate Studies / OhioLINK, 2016. http://rave.ohiolink.edu/etdc/view?acc_num=case1449139728.
Full textLampard, Graham S. "Mineral tanning mechanisms : a fundamental study." Thesis, University of Northampton, 2000. http://nectar.northampton.ac.uk/2676/.
Full textCreamer, Neil J. "Fundamental and industrial aspects of the crystallisation of amorphous silica." Thesis, Open University, 2003. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.288580.
Full textChakar, Fadi S. "Fundamental delignification chemistry of laccase-mediator systems on high-lignin-content kraft pulps." Diss., Georgia Institute of Technology, 2001. http://hdl.handle.net/1853/7017.
Full textMcCrystal, Conor B. "Characterisation of the fundamental interactions between water and cellulose ether polymers." Thesis, Liverpool John Moores University, 1998. http://researchonline.ljmu.ac.uk/4912/.
Full textHeffernan, John Vincent Thomas. "A fundamental surface study of phosphorus based antiwear films on iron." Thesis, University of Southampton, 1994. https://eprints.soton.ac.uk/365531/.
Full textHunter, Katherine. "Fundamental studies of electrochemical oxide formation on platinum single crystal electrodes." Thesis, Cardiff University, 2016. http://orca.cf.ac.uk/100871/.
Full textLiu, Qiang. "Fundamental Study and Method Development for Surface-based Laser Desorption Ionization Imaging Mass Spectrometry." NCSU, 2009. http://www.lib.ncsu.edu/theses/available/etd-02262009-143514/.
Full textPastor, Michael Bernard. "Bimetallic complexes: The fundamental aspects of metal-metal interactions, ligand sterics and application." Scholarly Commons, 2018. https://scholarlycommons.pacific.edu/uop_etds/3559.
Full textHua, Wei. "Interfacial Water Organization and Ion Distributions Investigated with Vibrational Sum Frequency Spectroscopy: Answering Fundamental Questions for Environmental Chemistry." The Ohio State University, 2013. http://rave.ohiolink.edu/etdc/view?acc_num=osu1385593745.
Full textCai, Yu. "Theory for Fundamental Reactions in Fuel Cells." Case Western Reserve University School of Graduate Studies / OhioLINK, 2005. http://rave.ohiolink.edu/etdc/view?acc_num=case1120759456.
Full textPalencsar, Iozsef Attila. "SINGLE PARTICLE MICROELECTRODES AND MICROBATTERIES: FUNDAMENTAL STUDIES." Case Western Reserve University School of Graduate Studies / OhioLINK, 2006. http://rave.ohiolink.edu/etdc/view?acc_num=case1144340892.
Full textZhu, Qian. "Fundamental aspects of carbon gasification and NOâ†x release from carbon combustion." Thesis, University of Newcastle Upon Tyne, 1997. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.362414.
Full textGreenhalgh, Edward T. "Fundamental understanding of microwave assisted ring-opening polymerisation and co-polymerisation." Thesis, University of Nottingham, 2014. http://eprints.nottingham.ac.uk/14265/.
Full textBurton, Lyle Lorrence. "Fundamental studies and spectral simulation of the inductively coupled argon plasma." Thesis, University of British Columbia, 1990. http://hdl.handle.net/2429/30964.
Full textScience, Faculty of
Chemistry, Department of
Graduate
Briand, Glen G. "Bifunctional ligands in discerning and developing the fundamental and medicinal chemistry of bismuth(III)." Thesis, National Library of Canada = Bibliothèque nationale du Canada, 1999. http://www.collectionscanada.ca/obj/s4/f2/dsk1/tape7/PQDD_0015/NQ49247.pdf.
Full textLi, Zhao. "The Kinetics and Mechanisms of Some Fundamental Organic Reactions of Nitro Compounds." DigitalCommons@USU, 2012. https://digitalcommons.usu.edu/etd/1407.
Full textKorzyński, Maciej Damian. "Functionalization of metal-organic frameworks with early transition metals : from fundamental studies to catalytic applications." Thesis, Massachusetts Institute of Technology, 2019. https://hdl.handle.net/1721.1/121781.
Full textCataloged from PDF version of thesis.
Includes bibliographical references (pages 191-215).
Metal-organic frameworks (MOFs) have established themselves as some of the most versatile materials available, with applications ranging from gas sorption to separation to sensing to catalysis. With a large abundance of structural motifs published to date, research efforts have shifted towards further framework elaboration via post-synthetic modification (PSM), a method to alter the chemical structure of preformed MOFs. The secondary building units (SBUs) of MOFs, which are commonly small inorganic clusters, have been particularly interesting targets for this synthetic approach. The aim of this thesis is to further our understanding of how metal cations interact with these inorganic nodes. Additionally, the node functionalization approach is used to synthesize novel catalysts for the olefin metathesis reaction. In Chapter 1, the reader is introduced to post-synthetic modification of MOFs with a focus on early transition metal species. A review of pertinent literature is presented. Chapter 2 describes how a desire to challenge the limits of the well-precedented cation exchange process led to a serendipitous discovery of a long-sought binding mode in the iconic MOF-5 system using NbCl₄(THF)₂ as a precursor of niobium. In Chapter 3, attention shifts from fundamental studies to the development of new catalysts for olefin metathesis, a process that to (late has been not been extensively studied in MOFs. After a short introduction about the traditional olefin metathesis catalysis, the prospect of using the inorganic nodes of MOFs as supports akin to the classical platforms used in heterogeneous catalysis is explored. Chapter 4 expands the concepts developed in the previous chapter to rhenium oxide-based olefin metathesis, which is unique compared to catalysis using molybdenum and tungsten oxide systems.
by Maciej Damian Korzyński.
Ph. D.
Ph.D. Massachusetts Institute of Technology, Department of Chemistry
Rozsnyai, Lawrence Francis 1968. "Applications and fundamental studies of self-assembled monolayers : conducting polymer deposition and chemical force microscopy." Thesis, Massachusetts Institute of Technology, 1995. http://hdl.handle.net/1721.1/45972.
Full textKnopf, Ioana. "Carbon dioxide utilization : from fundamental reactivity to catalysis using transition metals supported by macrocyclic diphosphines." Thesis, Massachusetts Institute of Technology, 2017. http://hdl.handle.net/1721.1/112359.
Full textThis electronic version was submitted by the student author. The certified thesis is available in the Institute Archives and Special Collections.
Cataloged from student-submitted PDF version of thesis. Page 308 blank.
Includes bibliographical references.
Molybdate, a molecular metal oxide, readily binds CO₂ at room temperature to produce a robust monocarbonate complex, [MoO₃(k²-CO₃)]²-. In the presence of excess CO₂, a pseudo-octahedral dioxo dicarbonate complex, [MoO₃(k²-CO₃)₂]²-, is formed. The monocarbonate [MoO₃(k²-CO₃)]²- reacts with triethylsilane to produce formate together with silylated molybdate. A different system investigated in the context of CO₂ reduction to formate was sodium borohydride. The uptake of three equivalents of CO₂ by NaBH₄ is described, along with full spectroscopic and crystallographic characterization of the resulting triformatoborohydride, Na[HB(OCHO)₃]. In order to develop catalytic transformations for CO₂ utilization, we undertook an extensive investigation into the synthesis of novel phosphine ligand architectures that could support transition metal catalysts. A new, chelating, cationic P,N-ligand, [pyP₂dmb₂][SbF₆], was synthesized by treatment of the robust bicyclic diphosphane, 3,4,8,9-tetramethyl-1,6-diphosphabicyclo(4.4.0)deca-3,8-diene or P₂dmb₂, with 2-iodopyridine, followed by an anion exchange. This phosphino-phosphonium salt was investigated as a ligand for group 6 and group 10 transition metals. Other cationic and zwitterionic ligand frameworks were also briefly investigated. A family of cis-macrocyclic diphosphines was prepared in just three steps from white phosphorus and commercial materials using a modular synthetic approach. Alkylation of bicyclic diphosphane P₂dmb₂ produced phosphino-phosphonium salts [RP₂dmb₂]X, where R is methyl, benzyl, isobutyl, or neopentyl. Treatment of these salts with organometallic reagents yielded macrocyclic diphosphines of the form cis-1-R-6-R2-3,4,8,9-tetramethyl-2,5,7,10-tetrahydro-1,6-DiPhospheCine, or R,R2-DPC, in which R2 is methyl, cyclohexyl, phenyl, mesityl or neopentyl. Alternatively, symmetric diphosphine Cy₂-DPC was synthesized from the dichlorodiphosphine Cl₂P₂dmb₂. Multidentate ligands with additional S, P and N donor atoms have also been prepared. The coordination chemistry of these cis-macrocyclic diphosphines was explored, with a focus on nickel and cobalt complexes. An unusual iodide-bridged cobalt(I) dimer, [(Cy₂-DPC)CoI]₂, was prepared and structurally characterized. These nickel and cobalt complexes supported by cismacrocyclic diphosphines were investigated as potential catalysts for the coupling of carbon dioxide and ethylene to produce acrylate, a valuable polymer precursor. The nickel complexes studied showed similar or better turnover numbers for acrylate production compared to complexes of commercial diphosphine ligands. Although not yet catalytic, the first examples of cobalt complexes capable of mediating acrylate formation from CO₂ and ethylene are reported.
by Ioana Knopf.
Ph. D.
Menderes, Özlem. "Fundamental aspects of the chrome tanning reaction." Thesis, University of Leicester, 2002. http://hdl.handle.net/2381/30258.
Full textQiao, Geng. "Fundamental understanding of thermophysical properties of molten salts containing nanoparticles." Thesis, University of Birmingham, 2018. http://etheses.bham.ac.uk//id/eprint/8453/.
Full textEdwards-Gau, Gregory R. "X-ray Birefringence Imaging and other fundamental aspects of solid organic inclusion compounds." Thesis, Cardiff University, 2014. http://orca.cf.ac.uk/75370/.
Full textWilliams, Joshua R. "Fundamental investigations of skutterudite phase formation by the modulated elemental reactant method /." view abstract or download file of text, 2002. http://wwwlib.umi.com/cr/uoregon/fullcit?p3055721.
Full textTypescript. Includes vita and abstract. Includes bibliographical references (leaves 124-128). Also available for download via the World Wide Web; free to University of Oregon users.
Jenkins, Judith Lynn. "Spectroscopic and Spectroelectrochemical Characterization of Fundamental Interfacial Charge Transfer Processes Relevant to Efficient Solar Energy Conversion." Diss., The University of Arizona, 2012. http://hdl.handle.net/10150/255173.
Full textWidanalage, Dona Tharanga Kumudini Wijethunga. "Hydrogen- and halogen-bond driven co-crystallizations: from fundamental supramolecular chemistry to practical materials science." Diss., Kansas State University, 2015. http://hdl.handle.net/2097/20497.
Full textChemistry
Christer B. Aakeroy
A series of co-crystallizations between four biimidazole based compounds with nine symmetric aliphatic di-acids and fifteen perfluorinated halogen-bond donors were carried out to determine if a MEPS based ranking can be used to effectively assign selectivity in hydrogen- and halogen-bond interactions. The results suggested that a simple electrostatic view provides a reliable tool for successfully implementing the practical co-crystal synthesis with desired connectivity. MEPS based selectivity guidelines for halogen-bond interactions were explored in co-crystallizations between twelve asymmetric ditopic acceptors and nine halogen-bond donors. If the difference between the two acceptor sites is below 35 kJ/mol, no selectivity was observed; above 65 kJ/mol halogen bond selectivity dominates and mid ΔE range was recognized as the grey area where predictions cannot be made. To examine competition between hydrogen and halogen bonds, five heteroaryl-2-imidazoles were co-crystallized with fifteen halogen-bond donors. It was found that halogen bonds prefer best the acceptor site, demonstrating that a suitably activated halogen-bond donor can compete with a strong hydrogen-bond donor. The benefits of ‘double activation’ for promoting halogen bond effectiveness was explored with nine haloethynylnitrobenzenes. The positive potential on halogen atoms was enhanced through a combination of an sp-hybridized carbon and electron-withdrawing nitro group(s). Iodoethynylnitrobenzenes were identified as the most effective halogen-bond donors reported to date and the compounds were exploited for the interaction preferences of nitro group and nitro⋯X-Csp interactions were identified as synthetic tools for energetic co-crystal assembly. A synthetic strategy for the deliberate assembly of molecular polygons was developed utilizing bifurcated halogen bonds constructed from N-oxides and complementary halogen-bond donors via co-crystallization. A convenient, effective, and scalable protocol for stabilizing volatile liquid chemicals with co-crystallization was achieved. Through the use of halogen-bonding, liquid iodoperfluoroalkanes were transformed into crystalline materials with low-vapor pressure, considerable thermal stability and moisture resistance. To stabilize the energetic compound ethylenedinitramine, a co-crystallization approach targeting the acidic protons was employed. Eight co-crystals were obtained and the acceptors were identified as supramolecular protecting groups leading to diminished reactivity and enhanced stability while retaining the desirable energetic properties.
Chan, George C. Y. "Fundamental mechanisms and diagnostic tools for interference effects in inductively coupled plasma-atomic emission spectrometry." [Bloomington, Ind.] : Indiana University, 2007. http://gateway.proquest.com/openurl?url_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&res_dat=xri:pqdiss&rft_dat=xri:pqdiss:3274247.
Full textSource: Dissertation Abstracts International, Volume: 68-07, Section: B, page: 4435. Adviser: Gary M. Hieftje. Title from dissertation home page (viewed Apr. 15, 2008).
Topçu, Türker. "Time dependent studies of fundamental atomic processes in Rydberg atoms /." Auburn, Ala., 2007. http://repo.lib.auburn.edu/07M%20Dissertations/TOPCU_TURKER_31.pdf.
Full textWEBB, BRYAN DOUGLAS. "FUNDAMENTAL INVESTIGATIONS OF A 148 MEGAHERTZ INDUCTIVELY COUPLED PLASMA DISCHARGE." Diss., The University of Arizona, 1985. http://hdl.handle.net/10150/188138.
Full textGrasseschi, Daniel. "Uma abordagem fundamental sobre nanopartículas de ouro." Universidade de São Paulo, 2015. http://www.teses.usp.br/teses/disponiveis/46/46136/tde-20072015-141715/.
Full textThe systematic study of gold nanoparticles using fundamental concepts of coordination and physical chemistry is the focus of this thesis, devoting an especial attention for molecular interactions nature at the particles surface. For this goal, the effects of many experimental parameters on the gold nanoparticles formation by the Turkevich method have been studied. It has been shown that not only the morphology and optical properties are controlled by the nucleation and growth processes, but also the chemical properties of the molecular layer at the particles surface. In this way, it has been proved, theoretical and experimentally, that an instable oxidation product of the sodium citrate reaction with the gold salt, a ketonedicarboxilate species, is stabilized by coordination with the superficial gold atoms. This fact leads to distinct chemistry and spectroscopic properties, mainly, related to the reactions at the gold surface. IN addition, a carefully theoretical and experimentally study has been carried out exploring the characteristics of the ethanebis(thioamide) molecules on the surface of different particles. It has been demonstrated that the ketonedicarboxilate presence, from the synthesis process, drastic influences the system properties.