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Título

An interacting quantum atom study of model SN2 reactions (X–···CH3X, X = F, Cl, Br, and I)

AutorAlkorta, Ibon ; Thacker, J. C. R.; Popelier, Paul L. A.
Palabras claveRelative energy gradient
SN2
Interacting quantum atoms
Quantum chemical topology
Fecha de publicación2018
EditorJohn Wiley & Sons
CitaciónJournal of Computational Chemistry 39: 546-556 (2018)
ResumenThe quantum chemical topology method has been used to analyze the energetic profiles in the X + CHX → XCH + XS2 reactions, with X = F, Cl, Br, and I. The evolution of the electron density properties at the BCPs along the reaction coordinate has been analysed. The interacting quantum atoms (IQA) method has been used to evaluate the intra-atomic and interatomic energy variations along the reaction path. The different energetic terms have been examined by the relative energy gradient method and the ANANKE program, which enables automatic and unbiased IQA analysis. Four of the six most important IQA energy contributions were needed to reproduce the reaction barrier common to all reactions. The four reactions considered share many common characteristics but when X = F a number of particularities occur. © 2017 Wiley Periodicals, Inc.
Versión del editorhttp://dx.doi.org/10.1002/jcc.25098
URIhttp://hdl.handle.net/10261/163610
Identificadoresdoi: 10.1002/jcc.25098
issn: 0192-8651
e-issn: 1096-987X
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