Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/242456
Type: Artigo de periódico
Title: Quantum Chemical Topological Analysis Of Hydrogen Bonding In Hx Horizontal Ellipsis Hx And Ch3x Horizontal Ellipsis Hx Dimers (x= Br, Cl, F)
Author: Cormanich
Rodrigo A.; Santiago
Regis T.; La Porta
Felipe A.; Freitas
Matheus P.; Rittner
Roberto; da Cunha
Elaine F. F.; Andres
Juan; Longo
Elson; Ramalho
Teodorico C.
Abstract: We present a systematic investigation of the nature and strength of the hydrogen bonding in HX center dot center dot center dot HX and CH3X horizontal ellipsis HX (X= Br, Cl and F) dimers using ab initio MP2/aug-cc-pVTZ calculations in the framework of the quantum theory of atoms in molecules (QTAIM) and electron localisation functions (ELFs) methods. The electron density of the complexes has been characterised, and the hydrogen bonding energy, as well as the QTAIM and ELF parameters, is consistent, providing deep insight into the origin of the hydrogen bonding in these complexes. It was found that in both linear and angular HX horizontal ellipsis HX and CH3X horizontal ellipsis HX dimers, F atoms form stronger HB than Br and Cl, but they need short (similar to 2 angstrom) X horizontal ellipsis HX contacts.
Subject: Electron Localization Function
Diels-alder Reactions
Conformational-analysis
Catastrophe-theory
Ab-initio
Atoms
Strength
Density
Complexes
Molecules
Country: ABINGDON
Editor: TAYLOR & FRANCIS LTD
Rights: embargo
Identifier DOI: 10.1080/08927022.2014.904514
Address: http://www.tandfonline.com/doi/abs/10.1080/08927022.2014.904514
Date Issue: 2015
Appears in Collections:Unicamp - Artigos e Outros Documentos

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