DFT studies on hydrogen-bonding, Stacking, and XH···π - Bonded systems in presence of external electric field (original) (raw)

International Journal of Quantum Chemistry, 2015

Abstract

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.

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