Time-Resolved Photoelectron Spectroscopy Studies of Isoxazole and Oxazole.

ABSTRACT: The excited state relaxation pathways of isoxazole and oxazole upon excitation with UV-light were investigated by nonadiabatic ab initio dynamics simulations and time-resolved photoelectron spectroscopy. Excitation of the bright ππ*-state of isoxazole predominantly leads to ring-opening dynamics. Both the initially excited ππ*-state and the dissociative πσ*-state offer a combined barrier-free reaction pathway, such that ring-opening, defined as a distance of more than 2 Å between two neighboring atoms, occurs within 45 fs. For oxazole, in contrast, the excited state dynamics is about twice as slow (85 fs) and the quantum yield for ring-opening is lower. This is caused by a small barrier between the ππ*-state and the πσ*-state along the reaction path, which suppresses direct ring-opening. T

SUBMITTER: Geng T 

PROVIDER: S-EPMC7304896 | biostudies-literature | 2020 May

REPOSITORIES: biostudies-literature