A Quantum-Chemical Investigation on 3-(4H-1,2,4-Triazol-4-yl)-1H-1,2,4-Triazole

Authors: Rıza ABBASOĞLU, Necdet SALTEK, A. Aykut İKİZLER

Abstract: The molecular conformations and electronic properties of the 3-(4H-1,2,4-triazol-4-yl)-1H-1,2,4-triazole molecule containing various reaction centers were investigated by the semiempirical methods MNDO, AM1 and PM3. The most stable conformation of the molecule was determined to be the planar conformation. The total energies, heats of formation, dipole moments, rotational barriers, geometric parameters, ionization potentials, full atomic charges, energies of frontier molecular orbitals (E_{HOMO} and E_{LUMO}) and their electron densities were calculated and discussed. In order to determine the protonation sites of the 3,4'-bitriazole system, the molecular electrostatic potential (MESP) of the molecule has also been calculated. The conformations and electronic properties of mono- and di-protonated species were also performed by AM1 and PM3 treatments. The proton affinities for the different nitrogens of the molecule were calculated using AM1 and PM3, and possible protonation sites were determined. The complex forming ability of the bitriazole molecule with metal cations was also discussed. The geometry and electronic properties of the complex formed by Mg^{2+} ions were investigated using PM3.

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