A STUDY OF THE STRUCTURES AND VIBRATIONAL SPECTRA OF THE N2O⋯(HX)2 AND ON2⋯(HX)2 WITH X = F, Cl, Br AND CN

Abstract

Theoretical calculations 6-311++G(d,p) have been performed in order to obtain binding energies and molecular properties of complexes involving nitrous oxide ( N2O ) and two HX (X = F, Cl, Br and CN ) molecules. Our calculations have revealed the existence of eleven stable structures. The vibrational changes which take place in the HX acid after complexation follow the usual behavior: the HX stretching frequency is shifted downward whereas its IR intensity is much enhanced. The new vibrational modes arising upon H-bond formation, were verified, especially, those associated with the out-of-plane and in-plane HX bending modes, which are pure rotations in the HX isolated molecule.