A theoretical investigation on the nature of Clâ¯N and Brâ¯N halogen bonds in FArXâ¯NCY complexes (XÂ =Â Cl, Br and YÂ =Â H, F, Cl, Br, OH, NH2, CH3 and CN)

Article ID	Journal	Published Year	Pages	File Type
5394561	Computational and Theoretical Chemistry	2012	6 Pages	PDF

Abstract

âº The relationship between interaction energies and nitrogen VS,min values. âº Electrostatic nature of Clâ¯N and Brâ¯N halogen bonds. âº The magnitude of a negative nitrogen potential depends upon the electron-withdrawing/donating power of the Y.

Keywords

EDA QTAIM DFT Electrostatic potential Halogen bond

Related Topics

Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry

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A theoretical investigation on the nature of Clâ¯N and Brâ¯N halogen bonds in FArXâ¯NCY complexes (XÂ =Â Cl, Br and YÂ =Â H, F, Cl, Br, OH, NH2, CH3 and CN)

Authors

Mehdi D. Esrafili, Babak Ahmadi,