Journal
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Volume 141, Issue 3, Pages 1217-1221Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jacs.8b12674
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Funding
- National Science Foundation [NSF CHE-1806581, OCI-1053575]
- Natural Science Foundation of China [21772098]
- Nankai-UCLA Excellent Young Researcher program
- Ramon Areces Foundation
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We report an ambimodal trispericyclic transition state leading to [6+4]-, [4+6]-, and [8+2]cycloadducts in the reactions of 8,8-disubstituted heptafulvenes with 6,6-dimethylfulvene. The potential energy surfaces for these reactions were explored with omega B97X-D density functional theory. Quasi-classical direct molecular dynamics simulations gave information on the ratios of products expected in these reactions.
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