abstract
The visualization of covalent interactions has been a common practice in theoretical chemistry thanks to the electron localization function (ELF). More recently, the reduced density gradient (RDG) has been introduced as a tool for revealing non-covalent interactions. Along reactions, interactions change from weak to strong and vice versa. Thus, a tool enabling to analyze all of them simultaneously is fundamental for reactivity studies. This contribution is aimed at filling this gap within the NCI approach. We will highlight the ability of RDG to reveal also strong interactions and produce a benchmark that covers covalent, ionic and charge-shift bonds. The ability of the NCI descriptor to differentiate among them will be highlighted.
keywords
ELECTRON LOCALIZABILITY INDICATOR; CORRELATED WAVE-FUNCTIONS; SHELL STRUCTURE; KINETIC-ENERGY; SPIN PAIRS; ATOMS; LOCALIZATION; MECHANISMS; POSITION; MODEL
subject category
Chemistry
authors
Boto, RA; Piquemal, JP; Contreras-Garcia, J
our authors
Roberto Álvarez Boto
Post-Doc FellowshipGroups
acknowledgements
We are grateful to the reviewers of our paper for their careful reading and helping to improve this manuscript. This work was supported partially by the framework of CALSIMLAB under the public grant ANR-11-LABX-0037-01 overseen by the French National Research Agency (ANR) as part of the "Investissements d'Avenir" program (reference: ANR-11-IDEX-0004-02).