Theoretical investigation on the mechanism and kinetics of the OH•‒initiated atmospheric degradation of p-chloroaniline via OH•‒addition and hydrogen abstraction pathways
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Atmospheric oxidative degradation of p-chloroaniline (PCA) initiated by OH• has been studied theoretically at the M06-2X/aug-cc-pVTZ and CBS-QB3//M06-2X/aug-cc-pVTZ levels, coupled with kinetic calculations using the RRKM/ZCT method over the temperature range... ...
