Theoretical study on the reaction of the phenoxy radical with O2, OH, and NO2
作者： Marwan Batiha , Ala'a H. Al-Muhtaseb , Mohammednoor Altarawneh
DOI: 10.1002/QUA.23074
关键词: Reaction rate constant 、 Oxygen 、 Kinetics 、 Adduct 、 Molecule 、 Addition reaction 、 Stereochemistry 、 Radical 、 Chemistry 、 Medicinal chemistry 、 Atmospheric temperature range
摘要: Unlike the chemistry underlying self-coupling of phenoxy (C 6H 5O) radicals, there are very limited kinetics data at elevated temperatures for reaction radical with other species. In this study, we investigate addition reactions O 2, OH, and NO 2 to radical. The formation a phenoxy-peroxy is found be slow rate constant fitted k = 1.31 × 10 -20T 2.49 exp (-9300/T) cm 3/mol/s in temperature range (298-2,000 K) where occurs predominantly ortho site. Our line consensus opinions literature pointing observation no discernible between oxygen molecule resonance-stabilized Addition OH para sites afford adducts sizable well depths 59.8 56.0 kcal/mol, respectively. phenoxy-NO bonds among weakest known phenoxy-radical (1.7-8.7 kcal/mol). OH- 2-initiated mechanisms degradation atmospheric appear negligible fate controlled by its 2.
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