Multiconfigurational dynamics explain photochemical reactivity and torquoselectivity towards fluorinated polyacetylenes
Abstract
We determined the origin of a photo-torquoselective 4π-electrocyclic ring closing of hexafluoro-[5]-ladderene with multiconfigurational calculations and nonadiabatic dynamics simulations (256 1 ps CASSCF(6,7)/ANO-S-VDZP trajectories).
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Jan 01, 2020
- Source ID
- 10.1039/d0tc01298j
Entities
People
- Jordan M. Cox
- Steven A Lopez
Organizations
- Northeastern University
- Office of Naval Research
- United States Army
- Yusuf Hamied Department of Chemistry