Theoretical investigation of hydrogen bonding in lactonitrile–water complexes

Rivelino, Roberto; Canuto, Sylvio

doi:10.1002/qua.20535

Cited by 3 publications

(3 citation statements)

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“…Some methodological aspects and applications of hydrogen bonding interactions in molecular aggregates and liquid solutions were discussed. In particular, issues that have been research interest of Professor Canuto and his collaborators were briefly reviewed5–33, 104. Moreover, new insights into the fundamental nature of the H‐bonds in molecular complexes were presented34, 35 (Rivelino and Canuto, in preparation).…”

Section: Discussionmentioning

confidence: 99%

“…Among these studies, hydrogen bonding interactions have gained especial attention because of their importance in physical chemistry and biological systems5–15. On the quantum chemistry perspective, systematic studies of the methodological dependence of computed properties of H‐bonded systems have also been carried out in Canutos's group10, 11, 16–19. Moreover, computational methods to investigate specific interactions between the solute and solvent in the liquid phase have been developed by Canuto, Coutinho, and coworkers6, 8, 13, 15, 20–28.…”

Section: Introductionmentioning

confidence: 99%

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Theoretical studies on hydrogen bonding interactions: From small clusters to the liquid phase

Rivelino

2011

Int J of Quantum Chemistry

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This article discusses some methodological aspects and applications of hydrogen bonding interactions in molecular aggregates, as well as in liquids, that have currently been considered in the literature. First, the concept of a hydrogen bond is revisited from the classic picture of a H-bonded pair of molecules. Second, an analysis of the interaction energy into various physically meaningful terms is presented within the quantum mechanical scope and applied for different H-bonded complexes. Third, cooperative effects are quantitatively considered in terms of electronic redistribution upon complexation. Fourth, some results are reviewed and new insights into the fundamental nature of the hydrogen bonding interaction are reported. Finally, the fundamental forces responsible for the formation of hydrogen bonds in condensed phase are examined by means of atomistic simulations based on classical force fields.

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Section: Discussionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Theoretical studies on hydrogen bonding interactions: From small clusters to the liquid phase

Rivelino

2011

Int J of Quantum Chemistry

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“…Um esforço considerávelé associadoà compreensão destes agregados isolados onde as moléculas estão interagindo através de ligações de hidrogênio [150,151,170,198,199,[204][205][206][207] Na estrutura 1:1B queé a estrutura onde a molécula deágua está localizada acima do plano do anel aromático, osátomos de hidrogênio daágua apontam para os sítios dos nitrogênios da molécula de pirazina, e não para a nuvem π do anel como acontece com a ligação de hidrogênio presente no sistema benzeno-água [174]. O fato dos hidrogênios apontarem para os nitrogênios impede o movimento livre de rotação da molécula deágua sobre o anel, como acontece no caso benzeno-água [174,204,214,215].…”

Section: Ligação De Hidrogênio Pirazina-águaunclassified

Estabilidade isomérica e ligações de hidrogênio em agregados e líquidos moleculares

Fileti¹

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AgradecimentosMuitas pessoas foram fundamentais durante os quatro anos de doutorado que resultaram nesta tese. Todas elas foram importantes, mas algumas foram imprescindíveis. Na classe das importantes estão os amigos que fiz durante todo este período no departamento, os quais sempre me suportaram (nos dois sentidos!!!) e me alavancaram para cima. Vocês meus amigos, têm uma boa parcela de "culpa"para a conclusão desta tese. Agradeço aos colegas de sala, pelaótima convivência, o que certamente influenciou neste trabalho. Na classe dos imprescindíveis estão meu orientador, a quem eu sempre chamei e vou continuar chamando por muito tempo de meu "pai científico", professor Sylvio Canuto, que soube durante todos estes sete anos de convivência (adaptação matemática → física, mestrado e doutorado) conduzir-me na ciência com muita paciência, dedicação e amizade. Sou muito grata, por ter feito parte de seu seleto grupo de alunos, e com isso ter tido a chance de aprender com ele não só sobre a física, mas sobreética na vida científica e sobre a vida de um modo geral. Também na classe dos imprescindíveis está a professora Kaline, que sempre influenciou os trabalhos de todos do grupo de forma construtiva e enriquecedora, a quem também sou muito grata pela enorme amizade. Espero poder contar com os dois por muitos anosà frente. Ao CNPq pelo suporte financeiro direto eà FAPESP pelas máquinas sem as quais nada disso seria possível. AbstractIn this work, we study the isomeric stability of isolated molecules and molecular clusters. We study the change of some electronic properties of molecular clusters in gas and liquid phases. The first application is the relative isomeric stability of isolated AlP 3 in C 2v , C 3v and C s symmetries. We analyze the conformational structure and the total energy of the three isomers using sophisticated quantum chemistry calculations and using CCSD(T)/cc-pVXZ (X = 2, 3, 4 and 5) level and extrapole to the infinite basis set limit. The locations of the two states on the potential energy hyper-surface are obtained and show that they represent well-defined and stable isomers. We also investigate the HCN· · · HOH and H 2 O· · · HCN clusters in gas phase, using ab initio calculations to obtain the optimized structure of these two molecular clusters. We present a systematic study of the stability of the H 2 O· · · HCN and HCN· · · HOH complexes calculating the binding energy of both systems using the aug-cc-pVXZ basis sets with X=2,3,4 and extending the results to the infinite limit. At the best theoretical level, CCSD(T), the H 2 O· · · HCN cluster is more stable than HCN· · · HOH by ∼ 1.5 kcal/mol. In the second part of our work, we investigate the electronic modifications in molecular clusters due to the different environments of these clusters, the gas and the liquid phases. We analyze the pyrazine-water clusters (1:1 and 1:2) obtained in gas and liquid phases and compare the structure and electronic clusters properties. For the 1:1 pyrazine-water clusters we compare the structures, total energy and...

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Computational treatment of the microsolvation of neutral and zwitterionic forms of alanine

Chuchev

BelBruno

2008

Journal of Molecular Structure: THEOCHEM

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Theoretical investigation of hydrogen bonding in lactonitrile–water complexes

Cited by 3 publications

References 29 publications

Theoretical studies on hydrogen bonding interactions: From small clusters to the liquid phase

Theoretical studies on hydrogen bonding interactions: From small clusters to the liquid phase

Estabilidade isomérica e ligações de hidrogênio em agregados e líquidos moleculares

Computational treatment of the microsolvation of neutral and zwitterionic forms of alanine

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