Cormanich, Rodrigo A.Santiago, Régis T.La Porta, Felipe A.Freitas, Matheus P.Rittner, RobertoCunha, Elaine F. F. daAndres, JuanLongo, ElsonRamalho, Teodorico C.2015-05-152015-05-152015Molecular Simulation, v. 41, n. 7, p. 600-609, 2015.0892-7022http://hdl.handle.net/11449/123471We 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.600-609engTopologycal analysisQuantum chemicalArtigo10.1080/08927022.2014.904514Acesso restrito96130882030570469848311210578810