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Quantum chemical studies of the olefin oxidation in the singlet and triplet states
Published: 25 October 2011 by MDPI in The 15th International Electronic Conference on Synthetic Organic Chemistry session Computational Chemistry
Abstract: Photochemical oxidations of propylene by means of nitromethane and nitroethane were studied by UB3Lyp/6-31g in both the triplet and singlet states. It was studied the reaction paths giving propylene oxide. Gaussian03 was used to perform the calculations of the transition states of the reactions using QST2 and QST3 methods. Activation energies were calculated for every stage of the reactions. It was shown that the reaction proceeds mainly on the triplet potential surface energy.
Keywords: quantum chemical simulations, uB3Lyp, propelene oxide, olefins, the singlet state, triplet state, activation energy, Gaussian03w