Theoretical investigation of thiol-ene click reactions: A DFT perspective

Volkan Fındık,Isa Degirmenci,Şaron Çatak,Viktorya Aviyente

European Polymer Journal（2019）

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摘要

•The thiol-ene reaction mechanism was investigated with M06-2X/6-31++G(d, p).•The effect of the thiol functionality on the reaction mechanism was elucidated.•The electrophilicity of the phenylthio radicals was found to be important.•The kP/kCT ratio is controlled by the alkene and the thiol functionalities.

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关键词

Thiol-ene reaction,DFT,Propagation,Chain-transfer,Substituent effect,Click reaction

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