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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

A. Zabardasti
Y. A. Tyula
H. Goudarziafshar


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 halogen bonds (N∙∙∙X, p∙∙∙X). The nature of halogen atom has a small effect on the hydrogen bonds, whereas it imposes a great impact on the halogen bond interactions. The strength, properties and nature of interactions were analyzed using natural bond orbital (NBO) and atoms in molecules (AIM) theories.


KEY WORDS: Pyrazine, Hypohalous acid, Hydrogen bonding, Halogen bonding, p∙∙∙X interaction


Bull. Chem. Soc. Ethiop. 2017, 31(2), 241-252.