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摘要
Density functional theory calculations combined with a distortion/interaction energy analysis show that the anomalous Z selectivity observed in Wittig reactions of ortho-substituted benzaldehydes is not caused by phosphorus-heteroatom interactions in the addition transition state, as assumed in earlier work, but is predominantly steric in nature. The calculations reproduced correctly the stereoselectivity preferences for a wide range of reactant pairs as well as relative reactivities for different substituent types, providing deeper structural insight into the mechanism of Wittig olefination.
- 出版日期2013-9-20
