G. Lee
May 26, 2021
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Journal
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
Abstract
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 D1 → D0 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 D0 and D1 states.