Use este identificador para citar ou linkar para este item: http://repositorio.ufla.br/jspui/handle/1/41188
Título: Quantum chemical topological analysis of hydrogen bonding in HX... HX and CH3X... HX dimers (X = Br, Cl, F)
Palavras-chave: Hydrogen bond
Electrostatic interaction
Topological analysis
Donor-acceptor systems
Data do documento: 2015
Editor: Taylor & Francis
Citação: CORMANICH, R. A. et al. Quantum chemical topological analysis of hydrogen bonding in HX... HX and CH3X... HX dimers (X = Br, Cl, F). Molecular Simulation, [S.l.], v. 41, n. 7, p. 600-609, 2015. DOI: 10.1080/08927022.2014.904514.
Resumo: We present a systematic investigation of the nature and strength of the hydrogen bonding in HX···HX and CH3X…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…HX and CH3X…HX dimers, F atoms form stronger HB than Br and Cl, but they need short (∼2 Å) X…HX contacts.
URI: https://www.tandfonline.com/doi/abs/10.1080/08927022.2014.904514
http://repositorio.ufla.br/jspui/handle/1/41188
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