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Quantum-chemical Study of Mechanism of the Photochemical Reactions of Nitro Compounds with Sulfur - and Nitroso Containing Compounds
Published: 29 October 2012 by MDPI in The 16th International Electronic Conference on Synthetic Organic Chemistry session Computational Chemistry
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