Benchmark Thermochemistry of the Hydroperoxyl Radical†
نویسندگان
چکیده
منابع مشابه
Radical thermochemistry and organic reactions*
Most free radicals are transient species and it is therefore difficult to measure their thermochemical properties. We have used two new techniques that address this problem. Photoacoustic calorimetry was used to measureheats of formation of free radicals and thus homolytic bond strengths, while photomodulated voltammetry was used to measure their oxidation and reduction potentials. The data off...
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The kinetics of the CH3 + HO2 bimolecular reaction and the thermal decomposition of CH3OOH are studied theoretically. Direct variable reaction coordinate transition state theory (VRC-TST) is used to compute the high pressure limit rate coefficient for the CH3 + HO2 reaction and to characterize the transition state region of the barrierless CH3O + OH product channel. The CH2O + H2O product chann...
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The present study is the first report of utilizing TiO2 photocatalyst to analytically calibrate the hydroperoxyl radical (HO2). An in-situ calibration method of HO2 is proposed for air monitoring by using an 2-methyl-6-(pmethoxyphenyl)-3,7-dihydroimidazo-[1,2-a]pyrazin-3-one (MCLA)-chemiluminescence (CL) technique. In this method, HO2 (pKa = 4.80) is produced by the ultraviolet (UV) photolysis ...
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Calibration ab initio (direct coupled cluster) calculations including basis set extrapolation, relativistic effects, inner-shell correlation, and an anharmonic zero-point energy, predict the total atomization energy at 0 K of SO3 to be 335.96 (observed 335.92±0.19) kcal/mol. Inner polarization functions make very large (40 kcal/mol with spd, 10 kcal/mol with spdfg basis sets) contributions to t...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 2004
ISSN: 1089-5639,1520-5215
DOI: 10.1021/jp037347j