• Rhodium-Catalyzed Regioselective Silylation of Alkyl C–H Bonds for the Synthesis of 1,4-Diols
• Mechanism of the Ullmann Biaryl Ether Synthesis Catalyzed by Complexes of Anionic Ligands: Evidence for the Reaction of Iodoarenes with Ligated Anionic Cu^I Intermediates

UC Berkeley researchers study metal-mediated organic syntheses with a goal of preparing classes of pharmaceutical intermediates. These two papers report on different catalytic reactions and different functionalization of different bonds (C-H, C-N, C-O and C-S bonds in amines, ethers, sulfides and their derivatives). In both studies, an ORIP-awarded high-performance computer (S10OD023532) augmented chemistry and biophysics experiments to provide a quantitative assessment of reaction rates, reaction pathways, energy barriers, and transition states. Also, computations gave deeper insight into bond-selectivity. The just-installed computer benefits over 20 investigators at the College of Chemistry, supported by grants from several NIH Institutes.