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QUANTUM CHEMICAL STUDY OF THE MECHANISM OF REACTION BETWEEN NITROGEN OXIDES WITH S- AND NITROSO- CONTAINING COMPOUNDS

Plechovich S.D
UB3Lyp/6-31g+d was used to model reactions of nitro- and nitrosocompounds with sulfur oxides. Gaussian03 computer program was used to do the study. It was discussed one of the possible mechanism of the nitrocomponent photooxidation in the presence of nitrosocomponent of different multiplicity. We determined geometries and electronic structure parameters of the reactions by means of QST2 и QST3 procedures. We have found that nitroso oxides formation occurs in the course of the oxidations. The most favorable in energy was to proceeds the reactions in the triplet states. For every reaction step involved the activation energies were determined. The reliability of our calculations was supported by observing the only imaginary frequency. Besides, we have performed the IRC calculations to recover the reaction coordinate paths.

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Плехович С.Д КВАНТОВО-ХИМИЧЕСКОЕ ИЗУЧЕНИЕ МЕХАНИЗМОВ РЕАКЦИЙ ОКИСЛОВ АЗОТА С СЕРУСОДЕРЖАЩИМИ И НИТРОЗОСОДЕРЖАЩИМИ СОЕДИНЕНИЯМИ // Научное обозрение. Химические науки. 2020. № 1. С. 29-29;
URL: https://science-chemistry.ru/en/article/view?id=37 (дата обращения: 28.07.2026).