07/13/2021
By Matthew Gage
The Kennedy College of Science, Department of Chemistry, invites you to attend a doctoral dissertation defense by Feiran Chen entitled “Computational investigations in the catalysis of cycloaddition reactions: from small molecules to materials.”
The defense will be held on Wednesday, July 28 at 2 p.m. by Zoom. Please contact Matthew Gage for meeting information if you are interested in attending. The committee will be composed of Lawrence M. Wolf (chair), Mingdi Yan, Olof Ramstrom and Marina Ruths. A brief abstract is provided below.
Abstract: The influence of metallic substrates on cycloaddition reactions on pristine graphene was explored computationally. Both aziridination (2+1) and Diels-Alder (4+2) reactions were investigated. For aziridination, reactivity is predicted to be highly sensitive to charge transfer effects and relative singlet/triplet intermediate nitrene stability. Similar but subtler effects were discovered in the substrate influence on the Diels-Alder reaction dependent on whether graphene served as the diene or dienophile. Unfavorable predicted thermodynamics on flat graphene were overcome by the inclusion of surface roughness simulated by different curved topologies on the graphene/substrate. A separate investigation of how Lewis acid activation impacts the endo/exo selectivity in Diels-Adler reactions was performed. The Lewis acid is predicted to favor the endo product by traversing an earlier transition state, thereby reducing the steric penalty in the endo pathway.
All interested students and faculty members are invited to attend.