Evaluation of Electron Density Shifts in Noncovalent Interactions

[Image: see text] 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 dista...

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Autores principales: Iribarren, Iñigo, Sánchez-Sanz, Goar, Alkorta, Ibon, Elguero, José, Trujillo, Cristina
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8279648/
https://www.ncbi.nlm.nih.gov/pubmed/34061527
http://dx.doi.org/10.1021/acs.jpca.1c00830
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author Iribarren, Iñigo
Sánchez-Sanz, Goar
Alkorta, Ibon
Elguero, José
Trujillo, Cristina
author_facet Iribarren, Iñigo
Sánchez-Sanz, Goar
Alkorta, Ibon
Elguero, José
Trujillo, Cristina
author_sort Iribarren, Iñigo
collection PubMed
description [Image: see text] 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.
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spelling pubmed-82796482021-07-15 Evaluation of Electron Density Shifts in Noncovalent Interactions Iribarren, Iñigo Sánchez-Sanz, Goar Alkorta, Ibon Elguero, José Trujillo, Cristina J Phys Chem A [Image: see text] 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. American Chemical Society 2021-06-01 2021-06-10 /pmc/articles/PMC8279648/ /pubmed/34061527 http://dx.doi.org/10.1021/acs.jpca.1c00830 Text en © 2021 The Authors. Published by American Chemical Society Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Iribarren, Iñigo
Sánchez-Sanz, Goar
Alkorta, Ibon
Elguero, José
Trujillo, Cristina
Evaluation of Electron Density Shifts in Noncovalent Interactions
title Evaluation of Electron Density Shifts in Noncovalent Interactions
title_full Evaluation of Electron Density Shifts in Noncovalent Interactions
title_fullStr Evaluation of Electron Density Shifts in Noncovalent Interactions
title_full_unstemmed Evaluation of Electron Density Shifts in Noncovalent Interactions
title_short Evaluation of Electron Density Shifts in Noncovalent Interactions
title_sort evaluation of electron density shifts in noncovalent interactions
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8279648/
https://www.ncbi.nlm.nih.gov/pubmed/34061527
http://dx.doi.org/10.1021/acs.jpca.1c00830
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