Events The 15th International Electronic Conference on Synthetic Organic Chemistry

Event submissions

Published

This submission belongs to the session e. Computational Chemistry of the event The 15th International Electronic Conference on Synthetic Organic Chemistry

Published date

25 Oct, 2011

Citation

Sergei Vasilyevich Zelentsov, Alexandre Dmitrievich Plechovich, Sergei Dmitrievich Plechovich, Quantum chemical studies of the olefin oxidation in the singlet and triplet states, in Proceedings of The 15th International Electronic Conference on Synthetic Organic Chemistry, 1 November–30 November 2011, MDPI: Basel, Switzerland, doi: 10.3390/ecsoc-15-00608

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Quantum chemical studies of the olefin oxidation in the singlet and triplet states

Sergei Vasilyevich Zelentsov ¹

Alexandre Dmitrievich Plechovich ¹

Sergei Dmitrievich Plechovich ¹

1. Quantum chemistry study of the triplet nitrocompounds isomerization

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

Reactions of polyfluoroarylzinc compounds with Vilsmeier-Haack reagent; new synthesis of polyfluorinated aromatic aldehydes and acetales

Synthesis and DNA binding affinity of irregular sequence oligonucleotides with triazole internucleotide linkages.