TY - JOUR
T1 - Evaluation of Electron Density Shifts in Noncovalent Interactions
AU - Iribarren, Iñigo
AU - Sánchez-Sanz, Goar
AU - Alkorta, Ibon
AU - Elguero, José
AU - Trujillo, Cristina
N1 - Funding Information:
The research was financially supported by the Spanish Ministerio de Ciencia, Innovacion y Universidades (Projects PGC2018-094644-B-C2), Dirección General de Investigación e Innovación de la Comunidad de Madrid (PS2018/EMT-4329 AIRTEC-CM), and Science Foundation of Ireland (SFI), grant number 18/SIRG/5517. The authors thank CTI (CSIC) and the Irish Centre for High-End Computing (ICHEC) for their continued computational support, as well as Dr. Lee O’Riordan for his careful reading and suggestion. For the purpose of Open Access, the author has applied a CC BY public copyright licence to any Author Accepted Manuscript version arising from this submission.
Publisher Copyright:
© 2021 The Authors. Published by American Chemical Society.
PY - 2021/6/10
Y1 - 2021/6/10
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85108020562&partnerID=8YFLogxK
U2 - 10.1021/acs.jpca.1c00830
DO - 10.1021/acs.jpca.1c00830
M3 - Article
C2 - 34061527
AN - SCOPUS:85108020562
SN - 1089-5639
VL - 125
SP - 4741
EP - 4749
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
IS - 22
ER -