Abstract
AbstractThe total dipole moments, molecular energies, and π‐electron densities for the linear and orthogonal pyrrole ⃛acetonitrile hydrogen‐bonded complexes were studied in theab initiovalence bond framework using the minimalSTO‐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.
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