Quantum Chemical Study of 3,4-Dihydro-2H-Thiopirane-1,1-Dioxide Alkylation.

Autor:	Starostin, M. V., Dolbnev, N. E., Bashirov, R. L., Ovchinnikov, K. L.
Předmět:	ACTIVATION energy ALKYL bromides TRANSITION state theory (Chemistry)
Zdroj:	Journal of Structural Chemistry; Jun2024, Vol. 65 Issue 6, p1093-1099, 7p
Abstrakt:	The reaction of 3,4-dihydro-2H-thiopyrane-1,1-dioxide and 3,4,6-triphenyl-3,4-dihydro-2H-thiopyrane-1,1-dioxide alkylation is studied by a DFT quantum chemical simulation using the REVPBE0 functional. Geometric parameters of initial compounds, products, transition states, and Gibbs free energies of activation are calculated. The influence of the steric factor on the reaction regioselectivity is demonstrated. [ABSTRACT FROM AUTHOR]
Databáze:	Complementary Index
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