Observation of vibronic emission spectrum of jet-cooled 3-chloro-4-fluorobenzyl radical

We observed the vibronic emission spectrum of 3-chloro-4-fluorobenzyl radical using a corona-excited supersonic jet expansion (CESE) from the precursor 3-chloro-4-fluorotoluene. From an analysis of the observed spectrum, we investigate the formation of the 3-chloro-4-fluorobenzyl and 4-fluorobenzyl radicals and explained the reaction paths with an ab initio study. The D-1 -> D-0 transition energy and the frequencies of vibrational mode of the 3-chloro-4-fluorobenzyl radical were determined with a Franck-Condon simulation from density functional theory calculations in the D-0 and D-1 states. (C) 2021 Elsevier B.V. All rights reserved.

Automated summary

This study focused on investigating the formation of 3-chloro-4-fluorobenzyl and 4-fluorobenzyl radicals through experimental observation and theoretical calculations. The vibrational spectrum and transition energies of 3-chloro-4-fluorobenzyl radical were analyzed and determined with Franck-Condon simulation and density functional theory calculations.