期刊
CHEMICAL SCIENCE
卷 11, 期 36, 页码 9937-9944出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/d0sc04036c
关键词
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资金
- National Science Foundation [CHE-1856416, CHE-030089]
- National Natural Science Foundation of China [21573027, 21973009]
- China Scholarship Council (CSC)
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 atviaanalysis of stationary points, intrinsic reaction coordinates, potential energy surface shapes and direct dynamics trajectories, all determined using quantum chemical methods.
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