Beyond bond distances: a purely geometrical descriptor correlating with covalency-related bonding terms

Dalton Transactions 2026 Open access

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Authors: Jorge Pardos, Jorge Gonzalo, P. Merino, Jorge Echeverría
DOI: 10.1039/d5dt02699g
Cited by: 0
References: 30

Abstract

in ALMO-EDA, DDEC6 bond orders, and 3c-4e bonding percentages. In all cases, it outperforms bare interatomic distances, transforming scattered trends into linear relationships. The penetration index thus offers a robust, low-cost, and transferable structural metric that correlates with covalency-related bonding terms for both covalent and noncovalent interactions.

Fields of Study & Subjects

Advanced Chemical Physics Studies Crystallography and molecular interactions Advanced Physical and Chemical Molecular Interactions

Publication details

Journal / source
Dalton Transactions
Volume
55
Issue
9
Pages
3967–3974
Publication date
1 January 2026
Language
EN