sp³-sp² vs sp³-sp³ C-C Site Selectivity in Rh-Catalyzed Ring Opening of Benzocyclobutenol: A DFT Study.

The C-C vs C-C site selectivity in the C-C bond activation in Rh-catalyzed ring opening of benzocyclobutenol was systematically investigated using density functional theory (DFT). The catalytic cycle includes three elementary steps: the proton transfer from the substrate to a rhodium hydroxide, the...

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Bibliographic Details

Published in:	Journal of the American Chemical Society Vol. 136; no. 1; pp. 169 - 179
Main Authors:	Ding, Lina, Naoki Ishida, Masahiro Murakami, Keiji Morokuma
Format:	Article
Published:	American Chemical Society 1/8/2014
Subjects:	Carbon-carbon bonds Ring formation (Chemistry) Benzocyclobutenol Density functional theory Proton transfer reactions Rhodium compounds Hydroxides Scission (Chemistry)
Online Access:	View this record in EBSCOhost