DFT studies on hydrogen-bonding, Stacking, and XH•••-Bonded systems in presence of external electric field

被引：20

作者：

Dutta, Biswa Jyoti ^{[1
]}

Bhattacharyya, Pradip Kr. ^{[1
]}

机构：

[1] Arya Vidyapeeth Coll, Dept Chem, Gauhati 781016, Assam, India

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2015年 / 115卷 / 20期

关键词：

DFT; external electric field; noncovalent interaction; binding energy; EMPIRICAL DISPERSION TERM; REACTIVITY DESCRIPTORS; INTERACTION ENERGIES; DENSITY FUNCTIONALS; MAXIMUM HARDNESS; NONCOVALENT INTERACTIONS; HYDROPHOBIC CORE; BINDING-ENERGY; CATION-BINDING; DNA;

D O I：

10.1002/qua.24950

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Effect of external electric field on interaction energy as well as stability of the hydrogen-bonding, stacking, and OH-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. (c) 2015 Wiley Periodicals, Inc.

引用

页码：1459 / 1466

页数：8

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