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• W2103247835 endingPage "6298" @default.
• W2103247835 startingPage "6289" @default.
• W2103247835 abstract "The reaction mechanism for the Zn(salphen)/NBu4X (X=Br, I) mediated cycloaddition of CO2 to a series of epoxides, affording five-membered cyclic carbonate products has been investigated in detail by using DFT methods. The ring-opening step of the process was examined and the preference for opening at the methylene (Cβ) or methine carbon (Cα) was established. Furthermore, calculations were performed to clarify the reasons for the lethargic behavior of internal epoxides in the presence of the binary catalyst. Also, the CO2 insertion and the ring-closing steps have been explored for six differently substituted epoxides and proved to be significantly more challenging compared with the ring-opening step. The computational findings should allow the design and application of more efficient catalysts for organic carbonate formation." @default.
• W2103247835 created "2016-06-24" @default.
• W2103247835 creator A5011694384 @default.
• W2103247835 creator A5044444145 @default.
• W2103247835 creator A5065337367 @default.
• W2103247835 creator A5086235412 @default.
• W2103247835 date "2013-03-19" @default.
• W2103247835 modified "2023-10-17" @default.
• W2103247835 title "A DFT Study on the Mechanism of the Cycloaddition Reaction of CO₂to Epoxides Catalyzed by Zn(Salphen) Complexes" @default.
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