A QUANTUM-CHEMICAL STUDY ON 3,3'-BI(1H-1,2,4-TRIAZOLE)

The electronic properties and molecular conformations of 3,3'-bi(1H-1, 2,4-triazole) molecule having various reaction centers were investigat ed by semiempirical methods such as MNDO, AMI and PM3. Furthermore, th e effect of conformational changing on the electronic properties was a lso studied. In this connection, total energies, heats of formation, b ond lengths, ionization potentials, dipole moments, energies of fronti er molecular orbitals (E(HOMO) and E(LUMO)), electron densities and fu ll atomic charges, were calculated and discussed. In order to determin e the orientation centers of the electrophilic proton attacks at the b itriazole system, the molecular electrostatic potential of the molecul e was also calculated. The proton affinity for the different nitrogens of the molecule was also calculated and possible protonation sires we re determined. Moreover, the complex formation ability of the molecule with metal cations was discussed.