J. Comput. Chem. 39, 546-556 (2018)

DOI: 10.1002/jcc.25098 (Openaccess)

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

The quantum chemical topology method has been used to analyze the energetic profiles in the X + CH3 XCH3 + XSN2 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.