A focus on penetration index - a new descriptor of chemical bonding

Abstract

Electron clouds surrounding atoms interpenetrate in a molecule, due to weak van der Waals interactions or formation of a genuine chemical bond. Now, Alvarez and Echeverría (S. Alvarez, J. Echeverría, Chem. Sci., 2023, https://doi.org/10.1039/D3SC02238B) suggest a simple descriptor of how deep this interpenetration is, calling it a penetration index, i [Å]. This property may easily be related to a combined thickness of the van der Waals regions of two bond-forming atoms, thus giving rise to a dimensionless penetration index, pAB [%]. How far this new index may take us will be discussed in this article.