Evaluation of Electron Density Shifts in Noncovalent Interactions

Iñigo Iribarren, Goar Sánchez-Sanz, Ibon Alkorta, José Elguero, Cristina Trujillo*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

In the present paper, we report the quantitative evaluation of the electron density shift (EDS) maps within different complexes. Values associated with the total EDS maps exhibited good correlation with different quantities such as interaction energies, Eint, intermolecular distances, bond critical points, and LMOEDA energy decomposition terms. Besides, EDS maps at different cutoffs were also evaluated and related with the interaction energies values. Finally, EDS maps and their corresponding values are found to correlate with Eint within systems with cooperative effects. To our knowledge, this is the first time that the EDS has been quanitatively evaluated.

Original languageEnglish
Pages (from-to)4741-4749
Number of pages9
JournalJournal of Physical Chemistry A
Volume125
Issue number22
DOIs
Publication statusPublished - 10 Jun 2021

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