Investigation into the nature of intermolecular and ion—molecular interactions in H-groups of hydroxyl-containing compounds and calculation of vibration frequencies for A-H and H⋯X bonds using the anharmonic approach

Abstract

Quantum chemistry calculation methods are used to study the H-bond formation in ion—molecular and molecular complexes of hydroxyl-containing compounds. The effect of electrostatic fields of electron donors and acceptors on the H-bond stability and the frequency of OH valence vibrations is studied. Charge transfer effects are analyzed. Potential surface parameters for complexes are calculated and the results used to calculate vibration frequencies for fundamental transitions and the first overtones for valence A-H and H⋯X vibrations in multiatomic models using the anharmonic approximation.