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- W2383803764 abstract "The density functional theory based hybrid-method B3LYP has been used to investigate the sonogashira reaction mechanism of trimethylsilylacetylene reacting with vinyl bromide.The optimized geometrical structures and energies for all stationary points and the structures of transition states were obtained through the vibration analysis.The transition state theory was used to study the rate of reaction.It is shown that the largest Gibbs free energy lies at the step of yne-addition,which maybe the rate determining step of the whole Sonogashira cross-coupling reaction,with the value ofΔG298150.72 kJ/mol." @default.
- W2383803764 created "2016-06-24" @default.
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- W2383803764 date "2014-01-01" @default.
- W2383803764 modified "2023-09-26" @default.
- W2383803764 title "Theoretical study on the reaction mechanism of synthesis for 4-trimethylsilyl-1-buten-3-yne based on DFT" @default.
- W2383803764 hasPublicationYear "2014" @default.
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