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


Abbasoglu R. , SALTEK N., IKIZLER A.

INDIAN JOURNAL OF CHEMISTRY SECTION B-ORGANIC CHEMISTRY INCLUDING MEDICINAL CHEMISTRY, vol.37, no.12, pp.1246-1253, 1998 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 37 Issue: 12
  • Publication Date: 1998
  • Title of Journal : INDIAN JOURNAL OF CHEMISTRY SECTION B-ORGANIC CHEMISTRY INCLUDING MEDICINAL CHEMISTRY
  • Page Numbers: pp.1246-1253

Abstract

The conformational analysis of 3,3'-bi(4H-1,2,4-triazole) molecule is performed by semiempirical methods such as MNDO, AM1 and PM3, and the planar trans conformation is found to be the most stable conformation of the molecule. Moreover, the electronic properties of 3.3'-bi(4H-1,2,4-triazole) and the effect of conformational change on electronic and geometric properties have also been investigated. The electronic properties and conformations of monoprotonated species derived from the molecule have also been studied. The proton affinity for the different nitrogens atoms of the molecule have been calculated and the possible protonation centers determined. Furthermore, the complex formation ability of the molecule with metal cations have been evaluated and discussed.