06/27/2022
By Suzanne Young
The Kennedy College of Science, Department of Chemistry, invites you to attend a master's thesis defense by Wonjune Choi entitled “Effect of Ethyl Bridge on η1 and η3 Palladium Phosphine Complex Allyl Intermediate Kinetics."
The defense will be held on July 5 at 1 p.m. in Olney 518. Please contact Suzanne Young for meeting information if you are interested in attending. The committee will be composed of Lawrence Wolf (chair), Mingdi Yan and Marina Ruth, and Olof Ramstrom. A brief abstract is provided below.
Abstract: Prediction of selectivity in organometallic reactions is important for the design of more selective catalysts. In particular, the transition metal catalyzed allylic substituent reaction has been proposed to exhibit a post-transition state bifurcated pathway leading to both metal-allyl isomers. In this case, product selectivity cannot be predicted using classical transition state theory. Palladium catalyzed allylic fluoride activation was explored with the use of bridging chelating phosphine ligands and their influence on the Pd-allyl intermediate selectivity using density functional theory (DFT). The DFT calculations was performed to confirm the reliability of the calculated value and the existence of PTSB. The energy level was analyzed to help further research. In addition, it was made to help understanding through calculation of allyl halide substitution of palladium with rigid ligands.
All interested students and faculty members are invited to attend.