3 years ago

A computational study on the reaction mechanism and energetics of alkyne hydroselenation reactions

A computational study on the reaction mechanism and energetics of alkyne hydroselenation reactions
The uncatalyzed gas phase study of the addition reaction between selenol and alkyne confirms a concerted pathway for the reaction. Reduced natural charge study substantiates that substituents on reactants that stabilize the charges computed on the transition structure facilitate the reaction. Regio- and stereoselectivity in the hydroselenation reactions under radical and base conditions are also investigated in detail and the results are compared with the experimental and the computed uncatalyzed gas phase reactions. While the radical and base catalyzed pathways are pronounced for its high degree of regio- and stereoselectivity leading to E-anti-Markovnikov product, the uncatalyzed reaction prefers Markovnikov product.

Publisher URL: www.sciencedirect.com/science

DOI: S2210271X17303961

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