Mechanistic Insights into the Cascade Reactivity of 1,6-Enynes with Arylsulfonyl Chlorides
Journal of Physical Chemistry A, vol.130, no.31, pp.6079-6086, 2026 (SCI-Expanded, Scopus)
- Publication Type: Article / Article
- Volume: 130 Issue: 31
- Publication Date: 2026
- Doi Number: 10.1021/acs.jpca.6c02669
- Journal Name: Journal of Physical Chemistry A
- Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Chemical Abstracts Core, Chimica, Compendex, EMBASE, INSPEC, MEDLINE
- Page Numbers: pp.6079-6086
- Hakkari University Affiliated: Yes
Abstract
A comprehensive mechanistic study of the transformations of 1,6-enyne derivatives with radical species was conducted using density functional theory (DFT) computations. The combined conceptual DFT and DFT analyses elucidate the mechanistic features governing the cascade reactivity of 1,6-enynes with arylsulfonyl chlorides, including the origin of the observed regioselectivity and the nature of the key radical intermediate. The results indicate that the reaction proceeds via the regioselective addition of an arylsulfonyl radical to the α,β-unsaturated carbonyl moiety of the 1,6-enyne derivatives.