Relevant bibliographies by topics / Intramolecular model

Academic literature on the topic 'Intramolecular model'

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Published: 10 December 2022
Last updated: 28 January 2023

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Journal articles on the topic "Intramolecular model"

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Feldman, J. L., J. Q. Broughton, L. L. Boyer, D. E. Reich, and M. D. Kluge. "Intramolecular-force-constant model forC60." Physical Review B 46, no. 19 (November 15, 1992): 12731–36. http://dx.doi.org/10.1103/physrevb.46.12731.

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Hu, Wenbing, Daan Frenkel, and Vincent B. F. Mathot. "Intramolecular Nucleation Model for Polymer Crystallization." Macromolecules 36, no. 21 (October 2003): 8178–83. http://dx.doi.org/10.1021/ma0344285.

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Feldman, J. L., J. Q. Broughton, L. L. Boyer, D. E. Reich, and M. D. Kluge. "Erratum: Intramolecular-force-constant model forC60." Physical Review B 47, no. 15 (April 15, 1993): 10058. http://dx.doi.org/10.1103/physrevb.47.10058.

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Dang, Liem X., and B. Montgomery Pettitt. "Simple intramolecular model potentials for water." Journal of Physical Chemistry 91, no. 12 (June 1987): 3349–54. http://dx.doi.org/10.1021/j100296a048.

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Uzer, T., and James T. Hynes. "Intramolecular energy transfer in simple model organometallics." Journal of Physical Chemistry 90, no. 16 (July 1986): 3524–27. http://dx.doi.org/10.1021/j100407a014.

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Olson, Ryan M., Aleksandr V. Marenich, Christopher J. Cramer, and Donald G. Truhlar. "Charge Model 4 and Intramolecular Charge Polarization." Journal of Chemical Theory and Computation 3, no. 6 (October 25, 2007): 2046–54. http://dx.doi.org/10.1021/ct7001607.

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Ishenko, S. Ia, M. V. Vener, and V. M. Mamaev. "Two-dimensional model of intramolecular hydrogen bond." Theoretica Chimica Acta 68, no. 5 (November 1985): 351–62. http://dx.doi.org/10.1007/bf00529056.

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Spellmeyer, D. C., and K. N. Houk. "Force-field model for intramolecular radical additions." Journal of Organic Chemistry 52, no. 6 (March 1987): 959–74. http://dx.doi.org/10.1021/jo00382a001.

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LI, JUAN-QIN, XIANG-YUAN LI, and FENG WANG. "A THEORETICAL STUDY ON DUAL FLUORESCENCE OF 4-DIMETHYLAMINOPYRIDINE BY POLARIZABLE CONTINUUM MODEL." Journal of Theoretical and Computational Chemistry 07, no. 04 (August 2008): 821–32. http://dx.doi.org/10.1142/s0219633608004143.

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Dual fluorescence spectra of 4-dimethylaminopyridine (DMAP) is investigated using time-dependent density functional theory and complete active space self-consistent field methods. Electronic absorption and emission spectra of DMAP have been investigated in three solvents, that is, cyclohexane, chloroform, and acetonitrile. The present study reveals that the dual fluorescence phenomena of DMAP appear in the cases of acetonitrile and chloroform, but not in cyclohexane. The electronic structures of the ground state and the intramolecular charge transfer states are, therefore, studied in order to reveal the insight of dual fluorescence. Our theoretical results suggest that the twisting of dimethylamino moiety in DMAP is necessary for the intramolecular charge transfer. The mechanism of the dual fluorescence of DMAP is discussed based on the twisted intramolecular charge transfer model and the dual fluorescence phenomenon is explained theoretically.
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Polimeno, Antonino, Antonio Barbon, Pier Luigi Nordio, and Wolfgang Rettig. "Stochastic Model for Solvent-Assisted Intramolecular Charge-Transfer." Journal of Physical Chemistry 98, no. 47 (November 1994): 12158–68. http://dx.doi.org/10.1021/j100098a008.

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Dissertations / Theses on the topic "Intramolecular model"

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Barber, Sarah E. "Model systems showing intramolecular catalysis." Thesis, University of Cambridge, 1987. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.330203.

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Khalid, Muhammad. "Influence of solvent viscosity, polarity and polarizability on the chemiluminescence parameters of inter and intramolecular electron transfer initiated chemiexcitation systems." Universidade de São Paulo, 2015. http://www.teses.usp.br/teses/disponiveis/46/46136/tde-29092015-114251/.

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The cyclic peroxides: diphenoyl peroxide (1), spiro-adamantyl-1,2-dioxetanone (2) and 4-(3-tert-butyldimethylsilyloxyphenyl)-4-methoxyspiro[1.2-dioxetane-3.2\'-adamantane] (3) synthesized, purified and characterized, also their kinetic and chemiluminescence (CL) properties were determined. The influence of solvent polarity on the chemiexcitation parameters of the catalyzed decomposition of 1 and 2, as well as the induced decomposition of 3 were examined in several binary solvent mixtures with different polarity and polarizability parameters, but similar viscosities. For solvents with low polarity, singlet quantum yields for the intermolecular catalyzed decomposition of diphenoyl peroxide (1,) and 1,2-dioxetanone (2) increase in function of medium polarity, showing maximum values in mediums of intermediate polarity, and decreasing in highly polar mixtures. For the induced decomposition of 3, the quantum yield showed to increase with increasing solvent polarity, including high polar solvent systems. In the binary solvent systems studied, the polarizability parameter showed to be contrary to the polarity values, therefore, it might appear that an increase of polarizability leads to a decrease in the singlet quantum yields for catalyzed decomposition of diphenoyl peroxide (1) and the induced decomposition of 3, however an increase in the singlet quantum yields for 1,2-dioxetanone 2. The three CL systems were also studied in binary solvent mixtures with different viscosities but similar polarity and polarizability parameters and singlet quantum yields showed an increase with increasing medium viscosity. Data were analyzed by using the collisional and the free volume models. The highly efficient intramolecular system induced 1,2-dioxetane 3 decomposition showed to be much more sensible to viscosity effects than the inefficient intermolecular systems. This surprising fact indicates that, even showing a significant solvent-cage effect, the induced 1,2-dioxetane should occur by an intramolecular electron back transfer. Moreover, chemiluminescence parameters of these systems were studied in several pure solvents. The obtained singlet quantum yields were correlated with viscosity, polarizability and polarity parameters by using multiple linear regression analysis.
Os peróxidos cíclicos: peróxido de difenoila (1), spiro-adamantil-1,2-dioxetanona (2) e 4-(3-terc-butildimetilsililoxifenil)-4-metoxispiro[1,2-dioxetano-3.2\'-adamantano] (3) foram sintetizados, purificados e caracterizados e as suas propriedades cinéticas e de quimiluminescência (CL) determinadas. A influência da polaridade do solvente sobre os parâmetros de quimi-excitação da decomposição catalisada de 1 e 2, e a decomposição induzida de 3 foi examinada em diversas misturas binárias de solventes com parâmetros de polaridade e polarizabilidade diferente, mas viscosidades semelhantes. Para solventes com baixa polaridade, os rendimentos quânticos singlete para a decomposição catalisada intermolecular do peróxido de difenoila (1) e 1,2-dioxetanona (2) aumentam em função da polaridade do meio, mostrando valores máximos em meios com polaridade intermediária, e diminuim para misturas altamente polares. Para a decomposição induzida de 3, o rendimento quântico mostrou aumentar com o aumento da polaridade do solvente, inclusive para sistemas com alta polaridade. Nos sistemas binários de solventes estudados, os parâmetros de polarizabilidade mostraram-se contrários aos valores de polaridade, portanto, parece que um aumento da polarizability leva a uma diminuição nos rendimentos quânticos singlete para a decomposição catalisada do peróxido de difenoila (1) e a decomposição induzida de 3, no entanto, um aumento nos rendimentos quânticos singlete para a 1,2-dioxetanona 2. Os três sistemas de CL também foram estudados em misturas binárias de solventes com diferentes viscosidades, mas com parâmetros de polaridade e polarizabilidade semelhantes e os rendimentos quânticos singlete mostraram aumentar com o aumento da viscosidade do meio. Os dados foram analisados usando tanto o modelos colisional quando o modelo de volume livre. Surpreendentemente, o sistema altamente eficiente decomposição induzida intramolecular do 1,2-dioxetano 3 mostrou-se muito mais sensível aos efeitos da viscosidade do que os sistemas intermoleculares ineficientes, o que indica claramente que a decomposição induzida do 1,2-dioxetano deve ocorrer por um processo de retro-transferência de elétron intramolecular. Além disso, os parâmetros de quimiluminescência destes sistemas foram estudados em vários solventes puros. Os rendimentos quânticos singlete obtidos foram correlacionados com parâmetros de viscosidade, polarizabilidade e polaridade usando análise de regressão linear múltipla.
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Sanjuán, Vázquez Myriam. "Study of proteins implicated in centronuclear myopathies by using the model of yeast Saccharomyces cerevisiae." Thesis, Strasbourg, 2018. http://www.theses.fr/2018STRAJ021.

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La myopathie centronucléaire (CNM) est un groupe de maladies génétiques caractérisées au niveau histologique par des noyaux au centre des myofibres au lieu de la périphérie. Des mutations dans trois gènes (MTM1, DNM2 et BIN1) sont associées à cette pathologie. Récemment, l’implication d’un nouveau gène a été révélée dans une myopathie congénitale, le gène PYROXD1. Cependant, la base moléculaire responsable du déséquilibre à l'intérieur de la cellule reste incertaine et la relation entre le niveau histologique et les symptômes chez les patients n'est pas comprise. De plus, aucun traitement n'est disponible pour ces maladies. Au cours de ma thèse, j'ai centré mon travail sur l'utilisation du modèle de levure S. cerevisiae pour comprendre trois protéines associées au CNM : la myotubularine Mtm1, l'oxydoréductase Pyroxd1 et la dynamine Dnm2. Ces données révèlent qu’il est possible d’utiliser une simple cellule eucaryote afin d'élucider certains aspects moléculaires de ces protéines impliquées dans des maladies humaines
Centronuclear myopathy (CNM) is a group of genetic disorders characterized at the histological level by nuclei at the center of the myofibers instead of the periphery. Mutations in three genes (MTM1, DNM2 and BIN1) are associated with this pathology. Recently the implication of a new gene has been revealed in a congenital myopathy, the PYROXD1 gene.However, the molecular basis responsible for the imbalance inside the cell remains unclear and the relation between the histological level and the symptoms in patients is not understood. Moreover, there is no treatment available for these diseases.During my thesis I have focused my work on using yeast S. cerevisiae model to understand three proteins associated to CNM: the myotubularin Mtm1, the oxidoreductase Pyroxd1 and the dynamin Dnm2. These data reveal that it is possible to use a single eukaryote cell to elucidate some molecular aspects of these proteins implicated in human disorders
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Merkert, Christine [Verfasser], and Gereon [Akademischer Betreuer] Niedner-Schatteburg. "Metal cluster aggregates of the composition Fen+/, Con+/-, Nin+/- and [ConMm]+/- (M: Au, Rh and Pt) as model systems for catalytic C-H activation and structural determination of ionic dicarboxylic acids as model system for intramolecular hydrogen bonding / Christine Merkert. Betreuer: Gereon Niedner-Schatteburg." Kaiserslautern : Technische Universität Kaiserslautern, 2014. http://d-nb.info/1051310377/34.

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Martendal, Adriano. "Modelo de catálise enzimática." Florianópolis, SC, 2004. http://repositorio.ufsc.br/xmlui/handle/123456789/86813.

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Tese (doutorado) - Universidade Federal de Santa Catarina, Centro de Ciências Físicas e Matemáticas. Programa de Pós-Graduação em Química.
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Os compostos 2-(2-bromoetoxi)-3-alquilfenóis (alquil = metil, isopropil, sec-butil e terc-butil) foram sintetizados a partir do catecol, do 3-metilcatecol e de 3-alquilcatecóis, obtidos a partir de 2-alquilfenóis apropriados, por estratégias de transformação da hidroxila em um poderoso grupo orto diretor de metalações e orto-litiação, seguida de boração e oxidação. Os 2-(2-bromoetoxi)-3-alquilfenóis foram imediatamente ciclizados para 5-alquil-1,4-benzodioxanos pela adição de uma solução alcalina. As constantes de velocidade de primeira ordem e os parâmetros de ativação foram determinados para a formação de 5-alquil-1,4-benzodioxanos a partir de 2-(2-bromoetoxi)-3-alquilfenóis sintetizados. A introdução de um grupo alquílico linear na posição 3 do anel aromático causa um aumento de velocidade de ca 5 vezes na reação de ciclização, mas a substituição por um grupo terc-butil resulta em um fator de aumento de ca 43 vezes. Os parâmetros de ativação para a série estudada mostra uma pequena variação no ?H? (79,19 para 83,97 kJ/mol). O incremento de velocidade tem o ?S? como termo principal, que aumenta com a complexidade do grupo alquílico, sendo +12,36 J/K.mol para o 2-(2-bromoetoxi)fenol e +31,42 J/K.mol para o 2-(2-bromoetoxi)-3-terc-butilfenol. Os valores de molaridade efetiva para a série indicam a influência do efeito da restrição conformacional causada pela substituição alquílica nos fatores de incremento de velocidade relatados. Cálculos de modelagem molecular sustentam o mecanismo via substituição nucleofílica intramolecular e as mesmas tendências de variação nas energias de ativação.
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Amaral, Fabiana Mortimer. "Hidrolise intramolecular de amidas como modelo de catalise enzimatica." reponame:Repositório Institucional da UFSC, 1999. https://repositorio.ufsc.br/xmlui/handle/123456789/158215.

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Dissertação (mestrado) - Universidade Federal de Santa Catarina, Centro de Ciencias Fisicas e Matematicas
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O poder catalítico que as enzimas apresentam, tem chamado a atenção dos cientistas, no sentido de buscar explicações mecanísticas para a ação enzimática. Devido a grande complexidade estrutural destas biomoléculas, surge a necessidade de criar modelos mais simples, para que através destes possamos compreender os fatores responsáveis pelo poder catalítico destas macromoléculas. Neste trabalho, monoamidas derivadas dos anidridos 1,8-naftálicos substituídos na posição 4 foram sintetizadas e caracterizadas, posteriormente estudou-se hidrólises intramolecular destas monoamidas como modelo de catálise enzimática e o efeito do grupo substituinte na velocidade das reações. Os estudos cinéticos propõem que as reações de hidrólise das amidas ocorrem intramolecularmente com a participação do grupamento carboxílico na sua forma não dissociada. O efeito do substituinte 4-cloro e 4-bromo nas reações de hidrólise das amidas, parece não causar grandes mudanças na velocidade de reação e no mecanismo reacional proposto quando comparados a respectiva amida não substituída.Verificou-se que os derivados 4-nitro e 4-amino do anidrido naftálico 1,8 naftálico, causam mudanças extremas na reatividade e na estabilidade destes sistemas, resultando em dificuldades na síntese e caracterização, ou ainda nos estudos cinéticos de reações.
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Fomchenko, Anna. ""Expanded" local mode approach and isotopic effect in polyatomic molecules." Thesis, Dijon, 2014. http://www.theses.fr/2014DIJOS036/document.

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Dans cette thèse, sur la base de l'approche du mode local "étendu" et de la théorie générale de la substitution isotopique, nous obtenons un ensemble de relations analytiques simples entre les paramètres spectrocopiques (fréquences harmoniques, coefficients d'anharmonicité, paramètres rovibrationels, différents types de paramètres d'interaction de Fermi et de Coriolis) des molécules de CH2D2, CH3D et CHD3. Tous ces paramètres sont exprimés en termes de relations simples à partir des paramètres spectroscopiques de la molécule mère CH4. Des calculs tests avec des relations isotopiques montrent que même sans introduire d'informations majeures sur les espèces isotopiques, les résultats numériques de ces calculs sont en bon accord avec les données expérimentales et les calculs ab initio. A partir de le théorie des opérateurs de perturbation et des propriétés de symétrie des molécules axiales XYZ3 (C3v), nous déterminons des formules générales permettant la détermination des paramètres spectroscopiques sous la forme de fonctions des paramètres structuraux et des paramètres de la fonction potentiel intramoléculaire. Nous présentons aussi une approche permettant la détermination du hamiltonien de molécules polyatomiques qui permet de résoudre le problème de la description de la surface d'énergie potentielle via la construction et la diagonalisation d'une matrice hamiltonienne de grande dimension
In this thesis, on the base of the "expanded", local mode approach and general isotopic substitution theory we obtain sets of simple analytical relations between spectroscopic parameters (harmonic frequencies, anharmonic coefficients, ro-vibrational parameters, different kinds of Fermi and Coriolis-type interaction parameters) of the CH2D2, CH3D and CHD3 molecules. All of them are expressed as simple functions of spectroscopic parameters of the mother CH4 molecule. Test calculations with the isotopic relations show that even without including prior informations about the isotopic species, numerical results of calculations are in a good agreement both with experimental data and results of ab initio calculations. On the base of operators perturbation theory and the symmetry properties of the axially symmetric XYZ3 (C3v) type molecules, we derive general formulae for the determination of the spectroscopic parameters in the form of functions of structural parameters and parameters of the intramolecular potential function. We present also an approach for determination of the Hamiltonian of polyatomic molecules that allows to solve the problem of potential energy surface determination via the construction and the diagonalization of a Hamiltonian matrix of large dimension
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Ndi, Cornelius Ndi. "Synthesis of Chemical Models of Hydrolase Enzymes for Intramolecular Catalysis." Digital Commons @ East Tennessee State University, 2011. https://dc.etsu.edu/etd/1356.

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Most nuclease enzymes can hydrolyze phosphoester bonds (in DNA and RNA) by using metal ions cofactors that coordinate and activate water molecules in the enzymes' active sites. However, there are some hydrolase enzymes (including nucleases) that can function without the aid of metal ions. 2,6-Di(1H-imidazol-2-yl)phenol, a model compound for hydrolase enzyme, was synthesized by the reaction between ethylenediamine and dimethyl-3-carboxysalicylate, initially resulting in the formation of diimidazoline. The diimidazoline was subsequently aromatized to the diimidazole by dehydrogenation over palladium. The overall reaction yield was low; therefore, other dehydrogenation transformation reactions were tried but all failed to improve the yield. Converting this diimidazolphenol into diimidazolphenyl monophoshpate derivative was attempted but failed to give desired products. Synthesis of 2,2'-anthracene-1,8-diylbis-1H-imidazole, another model compound for hydrolase enzymes, was attempted using dimethyl-1,8-anthracenedicarboxylate, but synthesis was unsuccessful due to solubility problem.
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Salvagni, Emiliano. "Mononuclear zinc(II) complexes with intramolecular hydrogen bonding interactions as models of peptidases." Thesis, University of Edinburgh, 2005. http://hdl.handle.net/1842/11359.

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As an approach to explore the amide cleavage reaction, we designed, synthesised, fully characterised and investigated different model systems resembling the catalytic zinc sites of peptidases. The models are mononuclear zinc(II) complexes containing the unit (6-NHR-2-pyridylmethyl)amine (R = COtBut, H) as a common feature. This unit supplies an N2 coordination motif and an intramolecular amide oxygen capable of binding the metal ion (Zn…O=C(amide)); such event has been proposed to be crucial for the cleavage of peptide bonds in peptidases. Besides, these models offer different types and numbers of metal binding sites, which affect electronically and sterically the zinc(II) ion as well as its Lewis acidity. Indeed, the effect of the first coordination sphere seems to influence drastically the cleavage of the intramolecular amide bond leading to an overall change in the stability of the amide bond of ca. 300-fold. The unit (6-NHR-2-pyridylmethyl)amine also provides amide/amine groups that can hydrogen bond other zinc-bound ligands. Some of these complexes were, therefore, used to explore strategies to induce and manipulate hydrogen bond interactions, and to investigate the factors that influence their strength. These hydrogen bond interactions occur both in solution and in the solid state and their strength was determined by IR spectroscopy and correlated with the X-ray crystal structures. We also report two strategies to position NH groups in the proximity of a zinc(II)-bound amide oxygen N-H…O=C(amide), and we investigate their effect on the stability of the amide group.
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PETIT, PIERRE. "Magnetisme et proprietes de conduction des derives cristallins et liquides cristallins de la bisphtalocyanine de lutecium : effet de dimensionnalite." Université Louis Pasteur (Strasbourg) (1971-2008), 1987. http://www.theses.fr/1987STR13163.

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Etude parrpe et par des mesures de la conductivite dc et de la reponse dielectrique ac hyperfrequence. Mise en evidence de la nature radicalaire de type pi du systeme, a l'etat cristallin comme en solution; effet du solvant et de la temperature; observation de sauts de l'electron non apparie d'un macrocycle a l'autre a une frequence voisine de 1 mhz. Mise en evidence de la possibilite de formation de deux systemes cristallins (empilement de chaines ou de plans paralleles) et de leur caractere 1d ou 2d au moyen du modele de richards. La susceptibilite du systeme mesomorphe indique un desordre magnetique comparable a celui de la phase liquide; la conductivite est celle des systemes desordonnes. Les cristaux solvates sont des semiconducteurs moleculaires intrinseques
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Books on the topic "Intramolecular model"

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Studies on the intramolecular triplet energy transfer in organic model compounds and the triplet state of C₆₀. 1993.

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Burenin, A. V. Symmetry of intramolecular quantum dynamics. 2012.

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Alagona, G., and D. Feller H. P. Theoretical Models of Chemical Bonding : "Part 3: Molecular Spectroscopy, Electronic Structure And Intramolecular Interactions". Springer, 2012.

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Maksic, Zvonimir B., G. Alagona, F. Bernardi, J. E. Boggs, and R. Bonaccorsi. Theoretical Models of Chemical Bonding : Part 3: Molecular Spectroscopy, Electronic Structure and Intramolecular Interactions. Springer London, Limited, 2012.

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Launay, Jean-Pierre, and Michel Verdaguer. The moving electron: electrical properties. Oxford University Press, 2018. http://dx.doi.org/10.1093/oso/9780198814597.003.0003.

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The three basic parameters controlling electron transfer are presented: electronic interaction, structural change and interelectronic repulsion. Then electron transfer in discrete molecular systems is considered, with cases of inter- and intramolecular transfers. The semi-classical (Marcus—Hush) and quantum models are developed, and the properties of mixed valence systems are described. Double exchange in magnetic mixed valence entities is introduced. Biological electron transfer in proteins is briefly presented. The conductivity in extended molecular solids (in particular organic conductors) is tackled starting from band theory, with examples such as KCP, polyacetylene and TTF-TCNQ. It is shown that electron–phonon interaction can change the geometrical structure and alter conductivity through Peierls distortion. Another important effect occurs in narrow-band systems where the interelectronic repulsion plays a leading role, for instance in Mott insulators.
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Baer, Tomas, and William L. Hase. Unimolecular Reaction Dynamics. Oxford University Press, 1996. http://dx.doi.org/10.1093/oso/9780195074949.001.0001.

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This book provides a penetrating and comprehensive description of energy selected reactions from a theoretical as well as experimental view. Three major aspects of unimolecular reactions involving the preparation of the reactants in selected energy states, the rate of dissociation of the activated molecule, and the partitioning of the excess energy among the final products, are fully discussed with the aid of 175 illustrations and over 1,000 references, most from the recent literature. Examples of both neutral and ionic reactions are presented. Many of the difficult topics are discussed at several levels of sophistication to allow access by novices as well as experts. Among the topics covered for the first time in monograph form is a discussion of highly excited vibrational/rotational states and intramolecular vibrational energy redistribution. Problems associated with the application of RRKM theory are discussed with the aid of experimental examples. Detailed comparisons are also made between different statistical models of unimolecular decomposition. Both quantum and classical models not based on statistical assumptions are described. Finally, a chapter devoted to the theory of product energy distribution includes the application of phase space theory to the dissociation of small and large clusters. The work will be welcomed as a valuable resource by practicing researchers and graduate students in physical chemistry, and those involved in the study of chemical reaction dynamics.
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Book chapters on the topic "Intramolecular model"

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Farver, Ole, and Israel Pecht. "Copper Proteins as Model Systems for Investigating Intramolecular Electron Transfer Processes." In Advances in Chemical Physics, 555–89. Hoboken, NJ, USA: John Wiley & Sons, Inc., 2007. http://dx.doi.org/10.1002/9780470141663.ch10.

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Besnainou, S., and D. F. Escande. "Nonlinear Oscillations in Model Symmetric Triatomic Molecules. Intramolecular Relaxation. Effect of a Laser Field." In Structure and Dynamics of Molecular Systems, 109–28. Dordrecht: Springer Netherlands, 1986. http://dx.doi.org/10.1007/978-94-009-4662-0_6.

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Kreisel, W., R. Büchsel, W. Reutter, and W. Gerok. "The Intramolecular Turnover Heterogeneity, a New Property of Plasma Membrane Glycoproteins. Dipeptidylaminopeptidase IV as a Model." In Proceedings in Life Sciences, 294–302. Berlin, Heidelberg: Springer Berlin Heidelberg, 1986. http://dx.doi.org/10.1007/978-3-642-70664-6_23.

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Koll, Aleksander, and Peter Wolschann. "Mannich Bases as Model Compounds for Intramolecular Hydrogen Bonding II [1] Structure and Properties in Solution." In Hydrogen Bond Research, 39–57. Vienna: Springer Vienna, 1999. http://dx.doi.org/10.1007/978-3-7091-6419-8_3.

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Tomasi, J., G. Alagona, R. Bonaccorsi, C. Ghio, and R. Cammi. "Semiclassical Interpretation of Intramolecular Interactions." In Theoretical Models of Chemical Bonding, 545–614. Berlin, Heidelberg: Springer Berlin Heidelberg, 1991. http://dx.doi.org/10.1007/978-3-642-58179-3_14.

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Lipscomb, William N. "Intramolecular Interactions, Enzyme Activity and Models." In Novartis Foundation Symposia, 1–22. Chichester, UK: John Wiley & Sons, Ltd., 2008. http://dx.doi.org/10.1002/9780470720424.ch1.

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Nimura, Shigeaki, and Akira Yabe. "Use of Dinitrenes as Models for Intramolecular Exchange." In Magnetic Properties of Organic Materials, 127–45. New York: Routledge, 2023. http://dx.doi.org/10.1201/9780203748503-10.

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Ovchinnikov, A. A., N. S. Erikhman, and K. A. Pronin. "Intramolecular relaxation of vibrations in the presence of local modes." In Vibrational-Rotational Excitations in Nonlinear Molecular Systems, 283–311. Boston, MA: Springer US, 2001. http://dx.doi.org/10.1007/978-1-4615-1317-9_9.

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Krauzman, M., J. Breitenstein, and R. M. Pick. "Coupling Between Charge Transfer and Intramolecular Vibrational Modes in (TMTSF)2X, X = PF6 or ReO4." In Laser Optics of Condensed Matter, 339–46. Boston, MA: Springer US, 1991. http://dx.doi.org/10.1007/978-1-4615-3726-7_46.

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Carter, Duane, and Paul Brumer. "Intramolecular dynamics and nonlinear mechanics of model OCS." In Hamiltonian Dynamical Systems, 710–24. CRC Press, 2020. http://dx.doi.org/10.1201/9781003069515-51.

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Conference papers on the topic "Intramolecular model"

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Cardoso, Flávio Sêga Pereira, and Aaron Aponick. "A Model to Study Intramolecular p−p Stacking Interactions." In 14th Brazilian Meeting on Organic Synthesis. São Paulo: Editora Edgard Blücher, 2013. http://dx.doi.org/10.5151/chempro-14bmos-r0045-1.

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de los Santos, Francisco, Giancarlo Franzese, Joaquín Marro, Pedro L. Garrido, and Pablo I. Hurtado. "Influence of intramolecular couplings in a model for hydrogen-bonded liquids." In MODELING AND SIMULATION OF NEW MATERIALS: Proceedings of Modeling and Simulation of New Materials: Tenth Granada Lectures. AIP, 2009. http://dx.doi.org/10.1063/1.3082279.

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Alejandro, Aldair, Emma E. Jensen, Eric T. Sevy, and Jeremy A. Johnson. "Nonlinear Responses Through Ultrafast Anharmonic Vibrational Coupling Via a Multi-THz Pump Bandwidth." In Frontiers in Optics. Washington, D.C.: Optica Publishing Group, 2022. http://dx.doi.org/10.1364/fio.2022.jw5b.24.

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We use first-principles calculations to model multi-THz excitation and ultrafast coherent energy flow between vibrational degrees of freedom in gas-phase fluorobenzene. We determined the role of anharmonic coupling and mode symmetry in intramolecular energy transfer.
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Morgan, Tyler J., and Arun Majumdar. "Mechanism of Thermally-Induced Optical Transition in Polypentapeptide (PPP) Elastin." In ASME 1997 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 1997. http://dx.doi.org/10.1115/imece1997-0953.

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Abstract Polypentapeptide (PPP) elastin undergoes a reversible transparent-opaque optical transition in the visible spectrum when the temperature is changed across a transition temperature, Tt. To discover the mechanism of this transition, transmissivity and reflectivity measurements of a PPP membrane were made in the wavelength region of 500–1050 nm. Analysis of the measured data using a two-flux radiative transfer model showed that above the transition temperature the scattering albedo varied with wavelength as that of a Rayleigh scattering particle. It is proposed that the optical transition occurs due to scattering by three-dimensionally folded chains of PPP which are formed above the transition temperature when water pentamers are broken and intramolecular hydrophobic interactions are induced.
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Avsec, Jurij, and Maks Oblak. "The Calculation of Viscosity and Thermal Conductivity for Nanofluids on the Basis of Statistical Nanomechanics." In ASME 3rd International Conference on Microchannels and Minichannels. ASMEDC, 2005. http://dx.doi.org/10.1115/icmm2005-75004.

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The paper features the mathematical model of calculation of thermal conductivity and viscosity for nanofluids on the basis of statistical nanomechanics. Calculation of transport properties for nanofluids for real substances is possible by the classical and statistical mechanics. Classical mechanics has no insight into the microstructure of the substance. The equations obtained by means of classical thermomechanics are empirical and apply only in the region under observation. Contrary to classical mechanics, statistical mechanics calculates the thermomechanic properties of state on the basis of intermolecular and intramolecular interactions between particles in the same system of molecules. It deals with the systems composed of a very large number of particles. For the first time in scientific literature are presented the analytical results for viscosity and thermal conductivity for nanofluids on the basis of statistical nanomechanics. The analytical results obtained by statistical mechanics are compared with the experimental data and show relatively good agreement.
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Darbandi, Masoud, Rasoul Khaledi-Alidusti, Majid Abbaspour, Hossein Reza Abbasi, and Gerry Schneider. "Study of Cut-Off Radius and Temperature Effects on Water Molecular Behavior Using Molecular Dynamics Method." In ASME 2011 9th International Conference on Nanochannels, Microchannels, and Minichannels. ASMEDC, 2011. http://dx.doi.org/10.1115/icnmm2011-58216.

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Water molecules are one of the important molecules in nanofluidics. Its structure and its behavior can change with Temperature and cut-off distance parameters. In this study temperature and cut-off distance effects on the nano-scale water molecules behavior are investigated by molecular dynamics simulations. Many water molecular models have been developed in order to help discover the structure of water molecules. In this study, the flexible three centered (TIP3P-C) water potential is used to model the inter- and intramolecular interactions of the water molecules. In this simulation, we have been studied 512 water molecules with periodic boundary conditions and in a simulation box with 25 angstrom dimensions, which gives water density about 0.99 g/cm3. To examine of accuracy of TIP3P-C model, Radial distribution function of remarkable water model has been compared with experimental data. In this paper, to study temperature effect on water behavior, mentioned system with 300, 450 and 600 K have been considered and compared. The results have showed that with decreasing temperature, the tetrahedrality of the distribution of the water molecules around the central water molecule is enhanced, and the hydrogen bonds become more linear. It is found that as the temperature rises, kinetic energy rises too, and it makes that the average number of hydrogen bonds per water molecule decrease. In addition to temperature effects, cut-off radius parameter effects have been considered too, and four different cut-off radiuses 7.5, 9.0, 10.5, and 12.0 angstrom have been studied.
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Andrade, Karine N. de, Amanda R. P. Costa, Rodolfo I. Teixeira, Micaeli L. da S. Moreira, José Walkimar M. Carneiro, Nanci C. L. Garden, Fernanda da C. S. Boechat, Maria Cecília B. V. de Souza, Pedro N. Batalha, and Rodolfo G. Fiorot. "Photophysical characterization of 3-acyl-4-quinolones." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol202006.

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4-quinolones derivatives can present fluorescent properties, depending on their substituents and on the chemical environment (e.g., acidic medium), allowing their application as ion sensors. We theoretically evaluated the photophysical properties of previously synthesized 3-acyl-4-quinolones to verify how different substituents (R1=H, NH2 and R2 = OEt, OH, NHPh) affect their absorption profiles and the emission profile of a reference compound, PB3. All DFT and TD-DFT calculations were performed at B3LYP-D3/6-311++G(d,p) level and continuum polarization model for simulated acetonitrile as solvent. For PB2 (R1 = H, R2 = OEt), we observed hypsochromic shift compared to PB3 due to the increase of the gap between HOMO/LUMO (absence of electron-donating group), in accordance with experimental data. For R1=NH2 and R2=OH, NHPh (PB6 and PB10, respectively), the gap between HOMO/LUMO increases, resulting in a soft bathochromic shift for the simulated absorption spectra. In addition, we evaluated the effect of acid addition on the absorption and emission profile of PB3 and the results were compared with experimental data. Our thermodynamic results suggest that protonation occurs on the endocyclic carbonyl of the quinolone moiety, probably due to an increased aromatic character, as suggested by our NICS calculations. Finally, we associate the increase of the fluorescence in the acidic medium to the establishment of an intramolecular hydrogen bond and, thus, increased rigidity.
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Cvijetić, Ilija, Miljan Bigović, Petar Ristivojević, Maja Vitorović-Todorović, Mire Zloh, and Dušanka Milojković-Opsenica. "THERMODYNAMICS OF THE ANTIOXIDANT ACTIVITY OF HUMULONES AND OTHER ANTIOXIDANTS FROM BEER – A MOLECULAR MODELING APPROACH." In 1st INTERNATIONAL Conference on Chemo and BioInformatics. Institute for Information Technologies, University of Kragujevac, 2021. http://dx.doi.org/10.46793/iccbi21.408c.

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Recent experimental study identified eight potent antioxidants in German beers, including isoxanthohumol, (R)- and (S)-adhumulone, cis– and trans-iso-adhumulone, cis– and trans-iso- n-humulone, and desdimetyhyl-octahydro-iso-cohumulone. To provide insights into the structural basis of their radical scavenging activity, we calculated the thermodynamic feasibility of two common antioxidant mechanisms, hydrogen atom transfer (HAT) and single electron transfer followed by proton transfer (SET-PT), using the density functional theory (DFT) with B3LYP/6-311g++(2d,2p) method in the gas phase and implicit solvation model of water. The calculated bond dissociation enthalpies (BDEs) and ionization potential (IP) of all compounds were compared with the corresponding values for resveratrol, a highly potent antioxidant found in red wine. The fully reduced humulone isomer, desdimetyhyl-octahydro-iso-cohumulone, could scavenge free radicals via HAT as revealed by BDEs 5.1 and 23.9 kJ/mol lower than the values for resveratrol in gas phase and water, respectively. Furthermore, the enolic –OH group was identified as the pharmacophoric hotspot for the interaction of humulones with the reactive free radicals. The HAT potency of this group is significantly reduced through the formation of strong intramolecular hydrogen bond (IHB) with the β-keto group. Moreover, the SET-PT mechanism was thermodynamically favorable for isoxanthohumol. These results strongly suggest higher antioxidant activity of beers with the increased content of the reduced forms of humulones and their isomers.
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Lee, Sebok, Taehyung Jang, Jonwon Im, and Yoonsoo Pang. "Ultrafast Structural Changes of Push-pull Chromophores with the Intramolecular Charge Transfer in Excited State." In International Conference on Ultrafast Phenomena. Washington, D.C.: Optica Publishing Group, 2022. http://dx.doi.org/10.1364/up.2022.tu4a.62.

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Structural changes of push-pull chromophores with π-bridges of biphenyl and stilbene were investigated by femtosecond stimulated Raman spectroscopy, where vibrational couplings of skeletal vibrational modes are sensitive to the structural changes with intramolecular charge transfer.
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Niessen, Katherine A., Mengyang Xu, Edward Snell, and A. G. Markelz. "THz microscopy measurements on inhibitor dependence of protein intramolecular modes." In 2013 38th International Conference on Infrared, Millimeter, and Terahertz Waves (IRMMW-THz 2013). IEEE, 2013. http://dx.doi.org/10.1109/irmmw-thz.2013.6665700.

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