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DFT studies on hydrogen‐bonding, Stacking, and XH···π ‐ Bonded systems in presence of external electric field
Author(s) -
Dutta Biswa Jyoti,
Bhattacharyya Pradip Kr.
Publication year - 2015
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.24950
Subject(s) - stacking , electric field , density functional theory , hydrogen bond , curvature , field (mathematics) , chemistry , computational chemistry , chemical physics , atomic physics , materials science , condensed matter physics , physics , molecule , quantum mechanics , geometry , mathematics , organic chemistry , pure mathematics
Effect of external electric field on interaction energy as well as stability of the hydrogen‐bonding, stacking, and OH ⋯ π ‐ bonded systems are analyzed in the light of density functional theory (DFT) and conceptual DFT. Interaction energy and stability measured in terms of global hardness and highest occupied molecular orbital energy of the considered systems are observed to be sensitive toward the strength and direction of the applied external electric field. The curvature of the potential energy surfaces gets changed in presence of an external electric field. © 2015 Wiley Periodicals, Inc.