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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Publicado en:	Journal of the American Chemical Society Vol. 139; no. 24; pp. 8251 - 8259
Autores principales:	Yu, Peiyuan, Chen, Tiffany Q., Yang, Zhongyue, He, Cyndi Qixin, Patel, Ashay, Lam, Yu-hong, Liu, Ching-Yang, Houk, K. N.
Formato:	Artículo
Publicado:	American Chemical Society 6/21/2017
Materias:	Tropones Ring formation (Chemistry) Density functional theory Molecular dynamics Chemical adducts
Acceso en línea:	Ver este registro en EBSCOhost