R. Abbasoglu et al., A QUANTUM-CHEMICAL INVESTIGATION ON 3-(4H-1,2,4-TRIAZOL-4-YL)-1H-1,2,4-TRIAZOLE, Turkish journal of chemistry, 21(2), 1997, pp. 144-150
The molecular conformations and electronic properties of the 3-(4H-1,2
,4-triazol-4-yl)-1H-1,2,4-triazole molecule containing various reactio
n centers were investigated by the semiempirical methods MNDO, AM1 and
PM3. The most stable conformation of the molecule was determined to b
e the planar conformation. The total energies, heats of formation, dip
ole moments, rotational barriers, geometric parameters, ionization pot
entials, full atomic charges, energies of frontier molecular orbitals
(E-HOMO and E-LUMO) and their electron densities were calculated and d
iscussed. In order to determine the protonation sites of the 3,4'-bitr
iazole system, the molecular electrostatic potential (MESP) of the mol
ecule has also been calculated. The conformations and electronic prope
rties of mono- and di-protonated species were also performed by AM1 an
d PM3 treatments. The proton affinities for the different nitrogens of
the molecule were calculated using AM1 and PM3, and possible protonat
ion sites were determined. The complex forming ability of the bitriazo
le molecule with metal cations was also discussed. The geometry and el
ectronic properties of the complex formed by Mg2+ ions were investigat
ed using PM3.