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• W2777123457 abstract "The molecular mechanism of the [3+2] cycloaddition (32CA) reaction of an azomethine ylide, generated in situ from isatin and sarcosine, with benzo-imidazol-2-yl-3-phenylacrylonitrile have been theoretically studied by using DFT at the B3LYP and M06-2X levels of theory. This reaction takes place through an asynchronous one-step mechanism. Analysis of the global electron density transfer (GEDT) indicates that this 32CA has a polar character. The regiochemistry of this reaction was investigated using Parr functions analysis, as well as HSAB principle and potential energy surface analysis, where the results are in agreement with the experimental observations. The ELF analysis revealed that this 32CA reaction takes place through a two-stage one-step mechanism." @default.
• W2777123457 created "2018-01-05" @default.
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• W2777123457 creator A5082261094 @default.
• W2777123457 date "2018-03-01" @default.
• W2777123457 modified "2023-09-25" @default.
• W2777123457 title "Mechanism and origins of the regioselectivity in the [3+2] cycloaddition reaction of an azomethine ylide with benzoimidazole-2-yl-3-phenylacrilonitrile: A DFT approach" @default.
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• W2777123457 doi "https://doi.org/10.1016/j.jmgm.2017.12.019" @default.
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