Computational investigations of Ni- and Rh-catalyzed C-C bond formation

PHYS 218

K. N. Houk, houk@chem.ucla.edu1, Paul Ha-Yeon Cheong, hycheong@chem.ucla.edu2, Peng Liu, pliu@chem.ucla.edu2, and Patrick McCarren3. (1) Department of Chemistry and Biochemistry, University of California, Los Angeles, CA 90095-1569, (2) Department of Chemistry and Biochemistry, University of California, Los Angeles, Los Angeles, CA 90095-1569, (3) Department of Chemistry and Biochemistry, UCLA, University of California, Los Angeles, CA 90095
Metal-catalyzed C-C bond forming reactions have been studied with density functional theory. Wender's (5+2) Rh(I)-catalyzed cycloadditions, the Montgomery-Jamison Ni(0)-catalyzed reductive coupling of alkynes and aldehydes, and Krische's Rh(I)-catalyzed reductive coupling of diynes and aldehydes have been studied. Results concerning mechanisms, substrate selectivity, regioselectivity, and stereoselectivity will be described.