Etude de la conformation des n-aryl azoles par la methode e.h.t. (extended hückel theory)

E.H.T. calculations of total energy as a function of dihedral angle are presented for 8 N-aryl azoles, six with dihedral angle α and two with dihedral angles α and β. The rotational barriers to the planar and to the orthogonal geometries are discussed. The dihedral angles α or β corresponding to the minimum of the calculated potential curve or surface are important; a uniform correction of these values is necessary to find the experimental values.