Binary Molecular Complexes and the Nature of Molecular Association

Abstract

Asurvey is presented of the results of some ab initio calculations of the properties of a variety of binary  molecular complexes. The properties include the molecular structures, the interaction energies and the vibrational spectra. The interaction energies have been correlated with some physical properties of the interacting monomer species, and the changes in the values of the monomer structural parameters, and the vibrational wavenumber shifts occurring on complexation have been correlated with the interaction energies. The range of molecular complexes studied covers examples from the hydrogen-bonded, blue-shifting  hydrogenbonded, halogen-bonded and electron donor-acceptor types. Some generalizations concerning the nature of molecular association have been presented.

KEYWORDS: Ab initio calculations, molecular complexes, molecular structures, interaction energies, vibrational spectra.