Gas phase Hydroxylation

Brubaker WW, RA Hites (1997) Polychlorinated dibenzo-/)-dioxins and dibenzofurans gas-phase hydroxyl radical reactions and related atmospheric removal. Environ Sci Technol 31 1805-1810. 

Klamt, A. (1993) Estimation of gas-phase hydroxyl radical rate constants of organic compounds from molecular orbital calculations. Chemosphere 26, 1273-1289. 

Klamt, A. Estimation of Gas-Phase Hydroxyl Radical Rate Constants of Organic Compounds from Molecular Orbital Calculations, Chemosphere, 26, 1273-1289 (1993). 

Brubacker, W. W. Jr., and R. A. Hites, Polychlorinated dibenzo-p-dioxins and dibenzofurans Gas phase hydroxyl radical reactions and related atmospheric removal , Environ. Sci. Technol., 31, 1805-1810 (1997). 

Closer to industrial application however, is the gas phase hydroxylation with nitrous oxide as the oxidant (Equation 39). The reaction is carried out at 350°C with a selectivity to phenol of 98%, at 27% benzene conversion. The catalyst is Fe-ZSM-5 a zeolite containing A1 and Fe in the silicalite-1 framework. Active sites are thought to be binuclear clusters of iron oxide, formed in the channels by the migration of Fe, during thermal treatments of the zeolite. Selectivity is of... 

Carbon monoxide concentration at the point of chemical injection is also important (2). Carbon monoxide is a measure of the gas phase hydroxyl radical (OH ) concentration, an important intermediate in the NOx reduction chemistry. Increasing OH- radical concentration has the effect of shifting the temperature window to a lower temperature for either urea or ammonia based systems. In some cases this can be a disadvantage but in many cases this knowledge can be used for further optimization of the NO reduction process. 

Calculations on the basis of these equations show that, for the gas-phase hydroxyl radical, the harmonic OH stretching vibration would be at... 

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