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...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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Chemical Society of Ethiopia
2017-11-01
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| Series: | Bulletin of the Chemical Society of Ethiopia |
| Subjects: | |
| Online Access: | https://www.ajol.info/index.php/bcse/article/view/163104 |
| Summary: | 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. |
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| ISSN: | 1011-3924 1726-801X |