Ab initiomolecular orbital study of the hydrogen‐bonded pyrrole ⃛acetonitrile complex

Abstract

The total dipole moments, molecular energies, and a-electron densities for the linear and orthogonal pyrrole-acetonitrile hydrogen-bonded complexes were studied in the ab initio valence bond framework using the minimal STO-3G basis set. That the orthogonal conformation, although slightly less stable than the other. is predominant as observed in carbon tetrachloride, can be explained by its relatively high symmetry number.