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 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.