Mar 19 2025

CDAC Webinar- “Modeling High-Pressure Organic Reactions” with Dr. Bo Chen (Donostia International Physics Center, Spain)

CDAC Webinar

March 19, 2025

1:00 PM - 2:00 PM

Zoom

https://uic.zoom.us/j/99098590328?pwd=Qkxia2ROdXVvSHRNUGdNaHN1Wjlodz09

Calendar

Download iCal File

"Modeling High-Pressure Organic Reactions"

Bo Chen

Donostia International Physics Center, Donostia-San Sebastian, Spain

IKERBASQUE, Basque Foundation for Science, Bilbao, Spain

Abstract: Pressure is as fundamental as temperature to chemical reactivity. Understanding and controlling organic reactivity under pressure is essential in many areas of high-pressure research and industry. In this talk, I will present our recent work in modeling high-pressure organic reactions using the contemporary eXtreme Pressure-Polarizable Continuum Model (XP-PCM), where we (a) investigated the effect of pressure on Woodward-Hoffmann rules in [2+2] cycloadditions, (b) predicted a high-pressure-induced periselectivity switch in the cycloaddition between butadiene and perfluoroethylene, and (c) illuminated the effect of pressure on tunneling in H-transfer reaction between CH4 and CH3.

B. Chen, R. Hoffmann, R. Cammi, Angew. Chem. Int. Ed. 2017, 56, 11126-11142.

M. Loukili, I. Rivilla, F. P. Cossio, R. Cammi, B. Chen, J. Org. Chem. 2024, 89, 17768-17772.

R. Cammi, B. Chen, J. Chem. Phys. 2024, 160, 104103.

Biographical Information: https://www.ikerbasque.net/en/bo-chen

Upcoming and Previous CDAC Talks: https://cdac.phys.uic.edu/cdac-webinar-series/

Recorded CDAC Talks: https://www.youtube.com/channel/UCah_ErVY7qVCRief1WaF7hA?view_as=subscriber