Computatio nal mechanistic stu dy of met hanol and hydroperoxyl radi cal reaction

Metha nol is one of the simplest oxygenated hydrocarbon comp ounds in th is regard can be consid ered. Meth anol’s characteristics such as low p ollution, fuel supply o ptions fire safety, high performance and econo mically att ractive are its advanta ge that make methanol as a gasoline replacem ent or at least be considered as the additive to fossil fuels. Under a wide range of experim ental conditions, the methanol oxidation pathway involves succ essive dehydrogenations. Abstractio n of H-at oms (dehyd rogenation) from the alcohol ca n be accom plished by various rad icals produ ced during combustio n, such as the hydrope roxyl radical. [۱-۲] In this work, we carried out th e CH۳OH and HO۲ reac tion on doublet potentia l energy su rfaces (PES) by means of computational methods based on quantu m theories to clarifying the reacti on mechanism.Theor etical method:All the calculations were per formed with the GAUSSSIAN ۰۳ program [ ۳]. The geometry optimizations we re carried out using Møller–Plesse t perturbation theory MP۲ approach in connection with t he ۶-۳۱۱++g (d, p) basis set. Single point calculations were performed f or all species at the CBS -QB۳ level.

کلیدواژه ها:

mech anistic study ، hydropero xyl radical ، additive of fuels ، H-abstraction