AUTHOR=Miranda-Quintana Ramón Alain , Heidar-Zadeh Farnaz , Fias Stijn , Chapman Allison E. A. , Liu Shubin , Morell Christophe , Gómez Tatiana , Cárdenas Carlos , Ayers Paul W. 

TITLE=Molecular interactions from the density functional theory for chemical reactivity: Interaction chemical potential, hardness, and reactivity principles

JOURNAL=Frontiers in Chemistry

VOLUME=10

YEAR=2022

URL=https://www.frontiersin.org/journals/chemistry/articles/10.3389/fchem.2022.929464

DOI=10.3389/fchem.2022.929464

ISSN=2296-2646

ABSTRACT=<p>In the first paper of this series, the authors derived an expression for the interaction energy between two reagents in terms of the chemical reactivity indicators that can be derived from density functional perturbation theory. While negative interaction energies can explain reactivity, reactivity is often more simply explained using the “|dμ| big is good” rule or the maximum hardness principle. Expressions for the change in chemical potential (<italic>μ</italic>) and hardness when two reagents interact are derived. A partial justification for the maximum hardness principle is that the terms that appear in the interaction energy expression often reappear in the expression for the interaction hardness, but with opposite sign.</p>