Prakesch Michael, Grée Danielle, Grée René, Carter Jennifer, Washington Ilyas, Houk K N
ENSCR, Laboratoire de Synthèses et Activations de Biomolécules CNRS UMR 6052, Avenue de Général Leclerc, 35 700 Rennes Beaulieu, France.
Chemistry. 2003 Nov 21;9(22):5664-72. doi: 10.1002/chem.200304967.
The cycloadditions of nitrile oxides with new and previously studied allylic fluorides were examined. The 1,3-dipolar cycloaddition reactions were also investigated theoretically with density functional theory (B3LYP) based transition-state modelling. The predictions provided reasonable agreement with experiment, indicating that both steric and electronic effects have important influences on the stereoselectivities of these reactions.
研究了腈氧化物与新的以及先前已研究过的烯丙基氟化物的环加成反应。还基于密度泛函理论（B3LYP）的过渡态模型对1,3 - 偶极环加成反应进行了理论研究。预测结果与实验结果具有合理的一致性，表明空间效应和电子效应均对这些反应的立体选择性有重要影响。
