Interplay between N∙∙∙H, N∙∙∙X and π∙∙∙X interactions in the complex pairing of pyrazine with hypohalous acids: A NBO and QTAIM (quantum theory of atoms in molecules) analysis

Interplay between N∙∙∙H, N∙∙∙X and π∙∙∙X interactions in the complex pairing of pyrazine with hypohalous acids: A NBO and QTAIM (quantum theory of atoms in molecules) analysis

The theoretical calculations of the complexes formed by pyrazine (PZ) with hypohalous acids (HOX; X= F, Cl, Br and I) have been carried out at the MP2/6-311++G(2d,2p) computational level. PZ and HOX molecules could have three different types of interactions including hydrogen bond (N∙∙∙H) and haloge...

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Bibliographic Details
Main Authors:	A. Zabardasti, Y. A. Tyula, H. Goudarziafshar
Format:	Article
Language:	English
Published:	Chemical Society of Ethiopia 2017-11-01
Series:	Bulletin of the Chemical Society of Ethiopia
Subjects:	Pyrazine Hypohalous acid Hydrogen bonding Halogen bonding p∙∙∙X interaction
Online Access:	https://www.ajol.info/index.php/bcse/article/view/163104

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