Bouncing off walls – widths of exit channels from shallow minima can dominate selectivity control |
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| Authors: | Mengna Bai Zhitao Feng Jun Li Dean J Tantillo |
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| Institution: | 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, |
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| Abstract: | 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.A selectivity model based on the widths of pathways to competing products, rather than barrier heights, is formulated for the butadiene + allyl cation reaction. |
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