Journal
CHEMICAL COMMUNICATIONS
Volume 57, Issue 6, Pages 761-764Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/d0cc07370a
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Funding
- National Natural Science Foundation of China [21903071, 22001238, 21822303, 21772020, 21773214]
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In the study of the mechanism of phosphine-catalyzed [8+2] cycloaddition, it was found that electrophilicity plays a role in hindering nucleophilic attack but is not predictive of priority.
In the presence of multiple electrophiles, the reaction sequence is a critical mechanistic problem. Here, we report a theoretical study on the mechanism of phosphine-catalyzed [8+2] cycloaddition of heptafulvenes and allenoate. DFT calculations showed that electrophilicity is the barrier for nucleophilic attack, while it fails in the prediction of priority.
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