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Estimating stacking interaction energy using atom in molecules properties: Homodimers of benzene and pyridine
Author(s) -
Zhikol Oleg A.,
Shishkin Oleg V.
Publication year - 2012
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24189
Subject(s) - stacking , pyridine , atom (system on chip) , benzene , molecule , chemistry , computational chemistry , density functional theory , molecular physics , chemical physics , computer science , organic chemistry , embedded system
An attempt is presented to infer the stacking interaction energy from the atom in molecules (AIM) properties computed in all critical points of electron density found between interacting molecules. In this study, benzene and pyridine homodimers in coaxial and parallel displaced configurations were used as model structures. We classify the structures and briefly discuss their peculiarities in the AIM theory framework. The maximum absolute error of 2 kcal/mol achieved for 300 potential energy surface point set indicates that a more sophisticated algorithm for estimating atom–atom interactions is needed still. © 2012 Wiley Periodicals, Inc.