Multiconfigurational Calculations and Photodynamics Describe Norbornadiene Photochemistry.

ABSTRACT: Storing solar energy is a vital component of using renewable energy sources to meet the growing demands of the global energy economy. Molecular solar thermal (MOST) energy storage is a promising means to store solar energy with on-demand energy release. The light-induced isomerization reaction of norbornadiene (NBD) to quadricyclane (QC) is of great interest because of the generally high energy storage density (0.97 MJ kg^-1) and long thermal reversion lifetime (t_1/2,300K = 8346 years). However, the mechanistic details of the ultrafast excited-state [2 + 2]-cycloaddition are largely unknown due to the limitations of experimental techniques in resolving accurate excited-state molecular structures. We now present a full computational study on the exc

SUBMITTER: Hernandez FJ 

PROVIDER: S-EPMC10629221 | biostudies-literature | 2023 May

REPOSITORIES: biostudies-literature