H2 evolution from Co(III) catalyst in acetonitrile
Generation of fuels from solar energy is fundamental for an economy based on renewable and environmentally friendly energy production. In a collaboration funded by the Department of Energy, we are working with Profs. Claudio Verani and John Endicott at WSU on solar-based water splitting. Veraniís group is focused on synthesizing new photocatalysis; Endicottís group studies the photophysics of these and related systems; our group carries out electronic structure calculations to help characterize ground and excited state properties, and to explore catalytic cycles.† Another part of our collaboration with Verani is related molecular rectifiers. We also have a long standing collaborate with Prof. Charles Winter on atomic layer deposition precursors.†
a. Thomas, R. A.; Tsai, C. N.; Mazumder, S.; Lu, I. C.; Lord, R. L.; Schlegel, H. B.; Chen, Y. J.; Endicott, J. F.; Energy dependence of the ruthenium(II)-bipyridine metal-to-ligand-charge-transfer excited state radiative lifetimes: Effects of pp*(bipyridine) mixing. J. Phys. Chem. B 2015, 119, 7393-7406 (10.1021/jp510949x).
b. Basu, D.; Mazumder, S.; Shi, X.; Baydoun, H.; Niklas, J.; Poluektov, O.; Schlegel, H. B.; Verani, C. N.; Ligand Transformations and Efficient Proton/Water Reduction with Cobalt Catalysts Based on Pentadentate Pyridine-Rich Environments. Angew. Chem., Int. Ed. 2015, 54, 2105-10 (10.1002/anie.201409813).
c. Basu, D.; Mazumder, S.; Shi, X.; Staples, R. J.; Schlegel, H. B.; Verani, C. N.; Distinct Proton and Water Reduction Behavior with a Cobalt(III) Electrocatalyst Based on Pentadentate Oximes, Angew. Chem., Int. Ed. 2015, 54, 7139-43 (10.1002/anie.201501410).
d. Psciuk, B. T.; Lord, R. L.; Winter, C. H.; Schlegel, H. B.; Can Metallapyrimidines Be Aromatic? A Computational Study into a New Class of Metallacycles. J. Chem. Theory Comput. 2012, 8, 4950−4959 (10.1021/ct3006979).