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Quantum chemistry study of the triplet nitrocompounds isomerization
Published: 22 October 2010 by MDPI in The 14th International Electronic Conference on Synthetic Organic Chemistry session Computational Chemistry
Abstract: Isomerization reactions between nitroso oxide and nitrocompounds in both triplet and singlet states were studied with quantum chemistry methods. Calculated activation parameters for different paths of the isomerization reactions. It was shown that both in the singlet and triplet states the said reaction proceeds to the nitrocompound formation direction.
Keywords: isomerization, triplet state, singlet state, quantum chemical calculation, activation energy, uB3Lyp, CASSCF