Comput. Theor. Chem. 964, 25-31 (2011)

DOI: 10.1016/j.comptc.2010.11.030

A computational study of the conformation of heterocyclic systems related to biphenyl

The conformation of nine N,N′-linked heterocycles including pyrrole, carbazole, 4H-1,2,4-triazole, pyrazole, pyridinium and 4-pyridone has been explored (minima and transition states) at the B3LYP/6-31G(d) level. Besides, six conformationally restricted molecules belonging to the same series have been calculated.