EventsThe 14th International Electronic Conference on Synthetic Organic Chemistry
Event submissions
Published
with-doi10.3390/ecsoc-14-00385
This submission belongs to the session e. Computational Chemistry of the event The 14th International Electronic Conference on Synthetic Organic Chemistry
Published date
22 Oct, 2010
Citation
Sergey Vasilyevich Zelentsov, Alexandre Dmitrievitch Plehovitch, Sergey Dmitrievitch Plehovitch, Quantum chemistry study of the triplet nitrocompounds isomerization, in Proceedings of The 14th International Electronic Conference on Synthetic Organic Chemistry, 1 November–30 November 2010, MDPI: Basel, Switzerland, doi: 10.3390/ecsoc-14-00385
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Quantum chemistry study of the triplet nitrocompounds isomerization

Sergey Vasilyevich Zelentsov 1
Alexandre Dmitrievitch Plehovitch 1
Sergey Dmitrievitch Plehovitch 1
1. Quantum chemistry study of the triplet nitrocompounds isomerization
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
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