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

The conformational analysis of 3,3'-bi(4H-1,2,4-triazole) molecule is perfo rmed by semiempirical methods such as MNDO, AM1 and PM3, and the planar tra ns 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 hav e also been investigated. The electronic properties and conformations of mo noprotonated species derived from the molecule have also been studied. The proton affinity for the different nitrogens atoms of the molecule have been calculated and the possible protonation centers determined. Furthermore, t he complex formation ability of the molecule with metal cations have been e valuated and discussed.