Abstract
The ab initio SCF method employing the minimal MINI-1 basis set in combination with a London-type expression for the dispersion energy, has been applied to the study of H-bonded and stacked structures of p-benzoquinine—hydroquinone, pyridine—pyrrole and pyridine—phenol complexes. With all these complexes the H-bond interactions are much stronger than stacking interactions. In this approximation, stabilization of the stacking complexes comes exclusively from dispersion energy and the amount of charge transfer is very small.
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