Abstract
The quantum chemical topology method has been used to analyze the energetic profiles in the X– + CH3X → XCH3 + X–SN2 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.
Highlights
Understanding the forces that act on atoms in reaction processes is an important challenge in modern chemistry that remains currently unsolved
The SN2 reaction is a type of reaction mechanism that is common in organic chemistry, and which can serve as an important case study for approaches that offer insight in the energetic composition of reaction profiles
A computational study of the prototypical SN2 reaction X– 1 CH3X ! XCH3 1 X– with X5 F, Cl, Br, and I has been carried out using quantum theory of atoms in molecules (QTAIM) and interacting quantum atoms (IQA), which together are part of the quantum chemical topology (QCT) Ansatz
Summary
Understanding the forces that act on atoms in reaction processes is an important challenge in modern chemistry that remains currently unsolved. In this article we use two specific approaches that QCT encompasses, called the quantum theory of atoms in molecules (QTAIM)[1,5,6] and the interacting quantum atoms (IQA).[7] Both approaches share the same pivotal idea that a (gradient) vector field partitions[8] a system at hand, and thereby provides various properties of subspaces, which in the case of QTAIM and IQA are topological atoms These atoms are space-filling (i.e., the atoms do not overlap and each point in space belongs to an atom) and are obtained without using either parameters or a reference state (e.g., a promolecule)
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