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- W1997202333 abstract "The title aza-Wittig reaction has been studied theoretically by means of ab initio calculations. Geometries were optimized at the HF/6-31G∗∗ level, and single-point energy calculations were performed at the MP2/6-31G∗∗ level using the HF/6-31G∗∗ structures. Calculated results show that two transition states exist on the aza-Wittig reaction surface and that both the first and second forward barriers decrease in the order Cl>H>CH3. It can be seen that the substituent effect makes the aza-Wittig reaction for X=CH3 and H more favorable than for X=Cl." @default.
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- W1997202333 date "1999-10-01" @default.
- W1997202333 modified "2023-10-14" @default.
- W1997202333 title "Theoretical study of the aza-Wittig reaction X3P=NH+O=CHCOOH→X3P=O+HN=CHCOOH for X=Cl, H and CH3" @default.
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- W1997202333 doi "https://doi.org/10.1016/s0009-2614(99)00887-8" @default.
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