Reactivity Dynamics

J Phys Chem A. 2021 Mar 18;125(10):2051-2060. doi: 10.1021/acs.jpca.0c10788. Epub 2021 Feb 10.

Abstract

The chemical reactivity of a molecule as a whole or of an atom in a molecule varies during a chemical reaction. A variation of global and local reactivity descriptors in the course of a physicochemical process was studied within a quantum fluid density functional theory framework. Effects of a physical confinement and the electronic excitation therein were studied. In this Perspective, we also highlight the direction of a spontaneous chemical reaction in the light of the dynamical variants of the conceptual density functional theory-based electronic structure principles. An exhaustive state-of-the-art dynamical study is warranted in order to understand a chemical reaction from a reactivity perspective augmenting the associated molecular reaction dynamics analysis.