Using density functional theory, a series of calculations were carried out to predict the reactivity of a pyridyl amidate di-copper(I) compound with carbon dioxide. A variety of CO2 binding modes were screened, and the lowest energy state was identified and shown to reside on the triplet surface of the metal compound-CO2 system that exists ~10 kcal/mol above the singlet surface. This stationary point was used as the basis for potential energy surface scans that incorporated an additional CO2 moiety in order to form the expected oxalate product. From these calculations the transition state geometry representing the formation of the oxalate C-C bonds was optimized. The calculated reaction pathway’s expected reaction rate was compared to experimentally determined values.

Computational predictions of the intermediates in the reaction of a di-copper(I) compound with carbon dioxide

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.