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

SALTEK N., Abbasoglu R., IKIZLER A.

ACH-MODELS IN CHEMISTRY, vol.133, pp.43-51, 1996 (SCI-Expanded) identifier

  • Publication Type: Article / Article
  • Volume: 133
  • Publication Date: 1996
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED)
  • Page Numbers: pp.43-51
  • Karadeniz Technical University Affiliated: Yes


The electronic properties and molecular conformations of 3,3'-bi(1H-1,2,4-triazole) molecule having various reaction centers were investigated by semiempirical methods such as MNDO, AMI and PM3. Furthermore, the effect of conformational changing on the electronic properties was also studied. In this connection, total energies, heats of formation, bond lengths, ionization potentials, dipole moments, energies of frontier molecular orbitals (E(HOMO) and E(LUMO)), electron densities and full atomic charges, were calculated and discussed. In order to determine the orientation centers of the electrophilic proton attacks at the bitriazole system, the molecular electrostatic potential of the molecule was also calculated. The proton affinity for the different nitrogens of the molecule was also calculated and possible protonation sires were determined. Moreover, the complex formation ability of the molecule with metal cations was discussed.