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An interacting quantum atom study of model S N 2 reactions (X – ···CH 3 X, X = F, Cl, Br, and I)
Author(s) -
Alkorta Ibon,
Thacker Joseph C. R.,
Popelier Paul L. A.
Publication year - 2018
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.25098
Subject(s) - quantum chemical , atom (system on chip) , quantum , chemical reaction , chemistry , atomic physics , physics , molecule , quantum mechanics , computer science , biochemistry , embedded system
The quantum chemical topology method has been used to analyze the energetic profiles in the X – + CH 3 X → XCH 3 + X – S N 2 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.