Ambimodal Trispericyclic Transition State and Dynamic Control of Periselectivity.

Xiao-Song XueCooper S JamiesonMarc Garcia-BorràsXiaofei DongZhongyue J Yang Kendall 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
healthcare
risk assessment
human health
health information
cystic fibrosis