Evaluation of Electron Density Shifts in Noncovalent Interactions
نویسندگان
چکیده
In the present paper, we report quantitative evaluation of electron density shift (EDS) maps within different complexes. Values associated with total EDS exhibited good correlation quantities such as interaction energies, Eint, intermolecular distances, bond critical points, and LMOEDA energy decomposition terms. Besides, at cutoffs were also evaluated related energies values. Finally, their corresponding values are found to correlate Eint systems cooperative effects. To our knowledge, this is first time that has been quanitatively evaluated.
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ژورنال
عنوان ژورنال: Journal of Physical Chemistry A
سال: 2021
ISSN: ['1089-5639', '1520-5215']
DOI: https://doi.org/10.1021/acs.jpca.1c00830