Theoretical study of the structures, stability and vibrational spectra of the nitrous acid complexes with CH4

Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
Yordanka Dimitrova

Abstract

The structures, stability and vibrational spectra of the binary complexes CH4...HONO-trans and CH4...HONO-cis have been investigated using ab initio calculations at the SCF and MP2 levels with 6-311++G(d,p) basis set and B3LYP calculations with 6-31G(d,p) and 6-31+G(d,p) basis sets. Full geometry optimization was made for the complexes studied. It was established that the complex CH4...HONO-trans is more stable by 0.41 kcal mol(-1) than the complex CH4...HONO-cis. The accuracy of the ab initio calculations have been estimated by comparison between the predicted values of the vibrational characteristics (vibrational frequencies and infrared intensities) and the available experimental data. It was established, that the methods, used in this study are well adapted to the problem under examination. The predicted values with the B3LYP calculations are very near to the results, obtained with 6-311++G(d,p)/MP2. The changes in the vibrational characteristics of methane and trans-, cis-nitrous acid upon formation of the hydrogen bond show that the complexes CH4...HONO-trans and CH4...HONO-cis have geometry in which the OH group interacts with a methane molecule forming a single hydrogen bond. This fact is confirmed by relatively strong ...Continue Reading

Citations

Oct 20, 2006·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Yordanka Dimitrova
Aug 16, 2013·The Journal of Physical Chemistry. a·Valentin P BulychevKonstantin G Tokhadze

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