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A Quantum-Chemical Investigation On 5,5'-Bi(1h-1.2,4-Triazole)), A. A. İki̇zler, R. Abbasoğlu, N. Saltek, M. Şeri̇fova

Turkish Journal of Chemistry

The conformational analysis of flexible 5,5'-bi(1H-1,2,4-triazole) molecule containing various reaction centers has been performed by the semiempirical methods MNDO,AM1 and PM3, and the internal rotation barrier calculated. The most stable conformation of the molecule has been determined to be the planar trans conformation. According to the three methods, 5,5'-bi(1H-1,2,4-triazole) molecule (C) has been found to be relatively more stable than its tautomer 3,3'-bi(1H-1,2,4-triazole)(B) and to be less stable than its other tautomer 3,3'-bi(4H-1,2,4-triazole)(A). Moreover, the electronic properties of 5,5'-bi(1H-1,2,4-triazole) molecule and the effect of conformational changing on electronic and geometric properties have also been investigated. To determine the protonation sites …