Bai Mengna, Feng Zhitao, Li Jun, Tantillo Dean J
School of Chemistry and Chemical Engineering, Chongqing Key Laboratory of Theoretical and Computational Chemistry, Chongqing University No. 55 Daxuecheng South Rd., Shapingba Chongqing 401331 China.
Department of Chemistry, University of California Davis One Shields Avenue Davis CA 95616 USA
Chem Sci. 2020 Aug 31;11(36):9937-9944. doi: 10.1039/d0sc04036c.
A selectivity model based on the widths of pathways to competing products, rather than barrier heights, is formulated for the butadiene + allyl cation reaction. This model was arrived at analysis of stationary points, intrinsic reaction coordinates, potential energy surface shapes and direct dynamics trajectories, all determined using quantum chemical methods.
针对丁二烯与烯丙基阳离子反应，构建了一种基于通往竞争产物的反应路径宽度而非势垒高度的选择性模型。该模型是通过对驻点、内禀反应坐标、势能面形状以及直接动力学轨迹进行分析得出的，所有这些都是使用量子化学方法确定的。
