Polar effects can influence the kinetics of radical reactions in meaningful ways. To aid in the design and rationalization of radical experiments, an electrophilicity parameter has been computationally assigned for over 500 radicals. This database comprises a wide array of radicals of particular interest to synthetic chemists, including both carbon-centered radicals and heteroatom-centered radicals. To validate the computational model, a subset of 45 radicals was studied experimentally by measuring the reaction yields in two trapping experiments and comparing initial product formation in direct competition experiments.

Analyzing radical polar effects by leveraging a computational electrophilicity index

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ACS Fall 2022

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