Mechanisms and Origins of Periselectivity of the Ambimodal [6 + 4] Cycloadditions of Tropone to Dimethylfulvene.

The mechanisms and selectivities of the cycloadditions of tropone to dimethylfulvene have been investigated with M06-2X and B3LYP-D3 density functional theory (DFT) calculations and quasi-classical direct molecular dynamics simulations. The originally proposed reaction mechanism (Houk) involves a hi...

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Bibliographic Details

Published in:	Journal of the American Chemical Society Vol. 139; no. 24; pp. 8251 - 8259
Main Authors:	Yu, Peiyuan, Chen, Tiffany Q., Yang, Zhongyue, He, Cyndi Qixin, Patel, Ashay, Lam, Yu-hong, Liu, Ching-Yang, Houk, K. N.
Format:	Article
Published:	American Chemical Society 6/21/2017
Subjects:	Tropones Ring formation (Chemistry) Density functional theory Molecular dynamics Chemical adducts
Online Access:	View this record in EBSCOhost