ArticleInorganic chemistry2025
Effect of Chalcogen-Phosphorus Substituents on Enediynes Undergoing the Bergman Cyclization.
Article in Inorganic chemistry, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
We have theoretically characterized electrocyclizations of chalcogen-phosphorus-containing enediynes. We performed quantum calculations at the BS-(U)CCSD/cc-pVDZ level to analyze the geometries and energetics of two different cyclization pathways, each consisting of the first three chalcogens (oxygen, sulfur, and selenium). The first pathway involved the cyclization of the chalcogen-phosphorus substituents followed by Bergman cyclization, while the second pathway proceeded via Bergman cyclization followed by chalcogen-phosphorus cyclization. To more accurately understand the energies of the diradicals involved in each pathway, we also performed spin-flip characterizations using UHF reference wave functions and the spin-flip formulation of the equation-of-motion coupled cluster theory with singles and doubles method. The addition of the chalcogen-phosphorus substituents to the six-membered acyclic enediyne leads to a lowering in the reaction energy of the Bergman cyclization, from +7.84 kcal/mol for (
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