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

NATHÁLIA B. D. LIMA

Departamento de Química Fundamental, Universidade Federal de Pernambuco (UFPE), 50740-540, Recife (PE), Brasil

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and

MÁRCIA K. D. L. BELARMINO

Departamento de Química Fundamental, Universidade Federal de Pernambuco (UFPE), 50740-540, Recife (PE), Brasil

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https://doi.org/10.1142/S0219633613500442Cited by:1 (Source: Crossref)

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.

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