Dihalogenated Methylperoxy Radicals: Spectroscopic Characterization and Photodecomposition by Release of HO.

Bo LuChao SongJie LiuTarek TrabelsiJoseph S Francisco Li-Na Wang Xiaoqing Zeng

Published in: Chemistry (Weinheim an der Bergstrasse, Germany) (2020)

Two atmospherically relevant dihalogenated methylperoxy radicals CHX2 OO. (X=F and Cl) have been generated through O2 -oxidation of the corresponding alkyl radicals CHX2 . in the gas phase. The IR spectroscopic characterization of both radicals in cryogenic Ar- and N2 -matrices (15 K) is supported by 18 O-labeling and ab initio calculations at the UCCSD(T)/aug-cc-pVTZ level. Upon 266 nm laser irradiation, both radicals decompose mainly by releasing hydroxyl radicals (→HO. +X2 CO) via the intermediacy of intriguing α-hydroperoxyalkyl radicals (. CX2 OOH), implying that the photooxidation of dihalogenated hydrocarbons might serve as important sources of HO. radicals in the atmosphere.

Keyphrases

molecular docking
radiation therapy
molecular dynamics
nitric oxide
photodynamic therapy
molecular dynamics simulations
monte carlo
electron transfer