Events The 16th International Electronic Conference on Synthetic Organic Chemistry

Event submissions

Published

This submission belongs to the session e. Computational Chemistry of the event The 16th International Electronic Conference on Synthetic Organic Chemistry

Published date

29 Oct, 2012

Citation

Alexandre Dmitrievich Plehovich, Sergey Vasilievich Zelentsov, Sergey Dmitrievich Plehovich, Quantum-chemical Study of Mechanism of the Photochemical Reactions of Nitro Compounds with Sulfur - and Nitroso Containing Compounds, in Proceedings of The 16th International Electronic Conference on Synthetic Organic Chemistry, 1 November–30 November 2012, MDPI: Basel, Switzerland, doi: 10.3390/ecsoc-16-01048

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Quantum-chemical Study of Mechanism of the Photochemical Reactions of Nitro Compounds with Sulfur - and Nitroso Containing Compounds

Sergey Dmitrievich Plehovich ¹

Sergey Vasilievich Zelentsov ¹

Alexandre Dmitrievich Plehovich ¹

1. Quantum-chemical study of mechanism of the photochemical reactions of nitrocompounds with sulfur - and nitroso containing compounds

Abstract

We have performed simulation of reactions of nitroso- and nitrosocompounds with sulfur oxides by means of UB3Lyp/6-31g+(d) method. Gaussian 03w was used as basic programm.QST2 and QST3 methods implemented in Gaussian 03 w programm were used to find transition states for the reactions. We have proved that nitroso oxides are produced in the course of the reactions. The energetically preferable reactions procede in the triple state. The energy parameters were determined for every reaction involved. the realibility of the transitional state obtained were confirmed by both presence of the only one imaginary frequency for the structure and by IRC procedure.

Keywords

quantum chemical modeling

Gaussian03

triplet state

uB3Lyp,nitrosooxide

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