Bruce Bursten (postdoc) & I (lowly grad student) spent our weekday nights (8 PM to 6 AM) together in 1978-79 doing SCF-Xα-SW molecular orbital calculations at the Texas A&M computer center on metal-metal bonded transition metal systems for F. Albert Cotton. My path then led back to synthetic organometallic chemistry and eventually catalysis via my postdoctoral work and academic career. The experimental work into developing bimetallic complexes for catalysis led me back into computational chemistry, first via simple molecular modeling based on force-field methodology, then to DFT calculations. The blending of experimental and DFT computational work can now be highly synergistic and even predictive. Examples of the strong interplay between computations and catalyic mechanism development (and predictions of better catalysts) in bimetallic hydroformylation and aldehyde-water shift catalysis will be presented.

Up all night with Bruce: From computations to experiments to real computations & experiments

253rd National Meeting (2017)

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