The Structure of N-Benzylazoles from Pyrrole to Carbazole: Geometries and Energies

The complete series of 18 parents N-benzylazoles (10 azoles and 8 benzazoles) have been calculated at the B3LYP/6-311++ G(d,p) level. The geometries have been compared with the X-ray structures reported in the literature for six derivatives (1H-imidazole, 1H-1,2,3-triazole, 1H-1,2,3,4-tetrazole, 1H-benzimidazole, 1H-benzotriazole, and 9H-carbazole). Only one minimum has been found for the 18 molecules, but several transition states connecting them have been located. The calculated geometries agree well with those reported by X-ray crystallography. [GRAPHICS] .