Christopher J. Cramer
We develop and apply theoretical models in order to investigate phenomena of chemical, biological, and environmental interest. Current focus areas include:
- modeling catalysis, including the exploitation of metal-organic frameworks, to advance sustainable chemistry and chemical processes;
- molecular and material phenomena associated with solar energy devices;
- theoretical characterization of small-molecule activation at transition-metal centers;
- modeling remediation of environmental contaminants and chemical warfare agents; and
- development and application of condensed-phase quantum chemical models.
Spiral Feedback for Catalyst Design: Experiment and Theory
The ideal partnership of theory and experiment finds them employed concomitantly, with available experimental results serving to validate a theoretical model, theory being used to rationalize variations in experimental observables as a function of alternative conditions or variables, and theory ultimately being employed a priori to streamline the design of improved, next-generation systems having improved properties or characteristics. In the case of catalysis, the relevant properties tend to be activity and selectivity, to name two. In collaboration with experimental groups in the NSF-funded Center for Sustainable Polymers, my theoretical research group has been focusing on a wide variety of catalytic processes, including ring-opening transesterification polymerization (ROTEP) of cyclic esters, and copolymerizations of epoxides with either anhydrides or CO2. I will describe our recent progress in these areas, paying special attention to the critical interplay of theory and experiment as it has fostered progress. Remaining challenges and opportunities for theory in particular will be highlighted.
- E. E. Marlier, J. A. Macaranas, D. J. Marell, C. Dunbar, M. A. Johnson, Y. DePorre, M. O. Miranda, B. D. Neisen, C. J. Cramer, M. A. Hillmyer, W. B. Tolman. Mechanistic studies of ε-caprolactone polymerization by (salen)AlOR complexes and a predictive model for cyclic ester polymerizations.ACS Catalysis, 2016, 6, 1215.
- M. E. Fieser, M. J. Sanford, L. A. Mitchell, C. R. Dunbar, M. Mandal, N. J. Van Zee, D. M. Urness, C. J. Cramer, G. W. Coates, W. B. Tolman. Mechanistic insights into the alternating copolymerization of epoxides and cyclic anhydrides using a (Salph)AlCl and iminium salt catalytic system. Journal of the American Chemical Society, 2017, 139, 15222.
- M. A. Ortuño, B. Dereli, K. R. Delle Chiaie, A. B. Biernesser, J. A. Byers, C. J. Cramer. Computational insight into the role of alkoxide initiator and oxidation state in ring opening polymerization of ε- caprolactone catalyzed by bis(imino)pyridine iron complexes. Inorganic Chemistry, 2018, 57, 2064.
- J. A. Macaranas, A. M. Luke, M. Mandal, B. D. Neisen, D. J. Marell, C. J. Cramer, W. B. Tolman. Sterically induced ligand framework distortion effects on catalytic cyclic ester polymerizations”Inorganic Chemistry. 2018, 57, 3451.