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Bouncing off walls – widths of exit channels from shallow minima can dominate selectivity control
Chemical Science ( IF 8.4 ) Pub Date : 2020-08-31 , DOI: 10.1039/d0sc04036c
Mengna Bai 1, 2, 3, 4, 5 , Zhitao Feng 6, 7, 8, 9 , Jun Li 1, 2, 3, 4, 5 , Dean J. Tantillo 6, 7, 8, 9
Affiliation  

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 via analysis of stationary points, intrinsic reaction coordinates, potential energy surface shapes and direct dynamics trajectories, all determined using quantum chemical methods.

中文翻译:

弹跳墙壁–浅最小值的出口通道宽度可以主导选择性控制

针对丁二烯+烯丙基阳离子反应,建立了基于竞争产物途径宽度而不是势垒高度的选择性模型。该模型是通过分析固定点,固有反应坐标,势能表面形状和直接动力学轨迹而得出的,所有这些均使用量子化学方法确定。
更新日期:2020-09-23
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