CNDO/2 Molecular orbital calculations on hydrogen bond and charge transfer interactions with π-electron donors

Abstract

CNDO/2 calculations for hydrogen bond interaction of H₂0 and HF and the charge transfer interaction of chlorine with benzene have been carried out. While the dissociation energies for hydrogen bond interactions are satisfactory, they are large for charge transfer interactions. The axial model for the chlorinebenzene interaction has been found to be more stable.