Quantum chemical topological analysis of hydrogen bonding in HX…HX and CH3X…HX dimers (X = Br, Cl, F)
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Altres documents de l'autoria: Cormanich, Rodrigo A.; Santiago, Régis T.; La Porta, Felipe A.; Freitas, Matheus P.; Rittner, Roberto; Cunha, Elaine F. F. da; Andres, Juan; Longo, Elson; Ramalho, Teodorico C.
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Títol
Quantum chemical topological analysis of hydrogen bonding in HX…HX and CH3X…HX dimers (X = Br, Cl, F)Autoria
Data de publicació
2015Editor
Taylor & FrancisISSN
0892-7022; 1029-0435Cita bibliogràfica
CORMANICH, Rodrigo A., et al. Quantum chemical topological analysis of hydrogen bonding in HX… HX and CH3X… HX dimers (X= Br, Cl, F). Molecular Simulation, 2015, vol. 41, no 7, p. 600-609.Tipus de document
info:eu-repo/semantics/articleVersió de l'editorial
http://www.tandfonline.com/doi/abs/10.1080/08927022.2014.904514Versió
info:eu-repo/semantics/acceptedVersionParaules clau / Matèries
Resum
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 ... [+]
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. [-]
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Molecular Simulation, 2015, vol. 41, no 7Drets d'accés
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