A quantum-chemical study on 3,3'-bi(4H-1,2,4-triazole)

摘要

The conformational analysis of 3,3'0bi(4H-1,2,4-triazole) molecule is performed by semiempirical methods such as MNDO, AM1 and MP3, and the planar trans conformation is found to be the most stable conformation of the molecule. Moreover, the electronic properties of 3,3'-bi(4H-1,2,4-triazole) and the effect of conformational change on electronic and geometric properties have also been investigated. The electronic properties and conformations of monoprotonated species derived from the molecule have also been studied. The proton affinity for the different nitrogens atoms of the molecule have been calculated and th epossible protonation centers determined. Furthermore, the complex formation ability of the molecule with metal cations have been evaluated and discussed.