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Evaluation of Electron Density Shifts in Noncovalent Interactions.

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, E_int, 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 E_int within systems with cooperative effects. To our knowledge, this is the first time that the EDS has been quanitatively evaluated.

SUBMITTER: Iribarren I

PROVIDER: S-EPMC8279648 | biostudies-literature | 2021 Jun

REPOSITORIES: biostudies-literature

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Evaluation of Electron Density Shifts in Noncovalent Interactions.

Iribarren Iñigo I Sánchez-Sanz Goar G Alkorta Ibon I Elguero José J Trujillo Cristina C

The journal of physical chemistry. A 20210601 22

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, <i>E</i><sub>int</sub>, 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 thei ...[more]

PMID: 34061527

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