R. Abbasoglu et al., A QUANTUM-CHEMICAL INVESTIGATION ON 3,4'BI(4H-1,2,4-TRIAZOLE), Indian journal of chemistry. Sect. A: Inorganic, physical, theoretical & analytical, 35(9), 1996, pp. 728-733
The conformational analysis of 3,4'-bi(4H-1,2,4-triazole) molecule has
been performed using the semiempirical methods MNDO, AM1 and PM3, and
the stable conformations, the rotational barriers and geometric param
eters have been determined. The total energies, heats of formation, di
pole moments, ionization potentials, full atomic charges, energies of
frontier molecular orbitals (E(HOMO) and E(LUMO)) and electron densiti
es have been calculated and discussed. In order to determine the orien
tation centers of proton attacks at the 3,3'-bitriazole system, the mo
lecular electrostatic potential (MESP) of the molecule has been also c
alculated. The conformational analyses of mono- and diprotonated speci
es have also been performed by AM1 aand PM3 routes and their stable co
nformations determined. The proton affinity for the different nitrogen
s of the 3,4'-bitriazole molecule has been calculated using AM1 and PM
3 methods and more basic centers have been determined. Furthermore, th
e complex formation ability of the molecule with metal cations is also
discussed. The electronic properties of the complexes formed by Mg2and Fe2+ ions have been investigated using PM3 and ZINDO/1 methods, an
d the stabilities of these complexes are discussed.