Theoretical studies on the structure of [(1-aza-2-benzimidazol-2-ylprop-1-enyl)amino]aminomethane-1-thione

Abstract

The tautomerisation and acid-base properties of [(1-aza-2-benzimidazol-2-ylprop-1-enyl) amino]aminomethane-1-thione were studied both in the gas and aqueous phase to elucidate the structure of this compound. The computed data, such as bond lengths, bond angles and dihedral angles, were compared with the experimental X-ray results. Excellent correlations for some properties were observed.