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Ambimodal Trispericyclic Transition State and Dynamic Control of Periselectivity.

Xiao-Song XueCooper S JamiesonMarc Garcia-BorràsXiaofei DongZhongyue J YangKendall N Houk
Published in: Journal of the American Chemical Society (2019)
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 ωB97X-D density functional theory. Quasi-classical direct molecular dynamics simulations gave information on the ratios of products expected in these reactions.
Keyphrases
  • molecular dynamics simulations
  • density functional theory
  • molecular dynamics
  • molecular docking
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  • risk assessment
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