A quantum-chemical study on bi(1,2,3-triazole) molecule

The conformational analysis of 4,4'-bi(1H-1,2,3-triazole) A, 5,5'-bi(1H-1,2 ,3-triazole) B and 5,5'-bi(2H-1,2,3-triazole) C tautomers of flexible bi(1, 2,3-triazole) molecule containing various reaction centres has been perform ed by semiempirical methods AMI and PM3. Furthermore, electronic properties of the tautomers and the effect of conformational changing on their electr onic properties have also been investigated. In order to determine the orie ntation sites of proton attacks at the bitriazole system, molecular electro static potentials of the tautomers have been calculated. Conformations and electronic properties of the monoprotonated species of the tautomers have a lso been studied. Proton affinity of the tautomers has been calculated for different nitrogens, and possible protonation centres determined. Moreover, the complex formation ability of the tautomers with metal cations has been evaluated and discussed.