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• W2892326968 abstract "Abstract To understand the mechanisms and origins of stereoselectivities in PPh 3 ‐catalyzed (3 + 3) cycloaddition reaction of but‐3‐yn‐2‐one with azomethine imine, density functional theory (DFT) and ReaxFF molecular dynamics (MD) simulations have been conducted. Various possible reaction pathways have been examined. DFT calculations indicate that this reaction is initiated by nucleophilic attack of catalyst PPh 3 to but‐3‐yn‐2‐one to form intermediate 1 , followed by proton transfer leads to intermediate 2 . The subsequent nucleophilic addition of 2 to azomethine imine forms intermediate 3 . Then, intermediate 3 undergoes intramolecular cycloaddition, 1,2‐proton transfer, and elimination of catalyst affording the final product. A trace amount of PhOH plays an important role in the proton transfer process. For the stereoselectivity determining CC bond formation step, both DFT calculations and MD simulations demonstrate that the R‐configured P(R) is the predominant product. Furthermore, high Z/E ‐selectivity is predicted for the studied reaction. Our computational results are in good agreement with previous experimental observations. The present study should be useful to the development of this kind reaction in the future." @default.
• W2892326968 created "2018-09-27" @default.
• W2892326968 creator A5014316928 @default.
• W2892326968 creator A5024972150 @default.
• W2892326968 creator A5063073515 @default.
• W2892326968 creator A5069978479 @default.
• W2892326968 date "2018-09-04" @default.
• W2892326968 modified "2023-09-26" @default.
• W2892326968 title "Mechanisms and stereoselectivities of phosphine-catalyzed (3+3) cycloaddition reaction between azomethine imine and ynone: A computational study" @default.
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