Ding L1, Ishida N, Murakami M, Morokuma K.
J Am Chem Soc. 2014 Jan 8;136(1):169-78. doi: 10.1021/ja407422q. Epub 2013 Dec 16.The C(sp(3))-C(sp(2)) vs C(sp(3))-C(sp(3)) 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 C-C cleavage, and the proton transfer from water onto a carbon forming the final product with regeneration of the rhodium hydroxide. Read More