【摘 要】
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A detailed theoretical study on the thermal decomposition and isomerization of 3-Me-1-heptyl radical at the CBS-QB3,B3LYP,B3PW91 and M06-2X levels of theory is described.The result shows that the pyro
【机 构】
：
School of Chemistry and Chemical Engineering,Key Laboratory for Macromolecular Science of Shaanxi Pr
论文部分内容阅读
A detailed theoretical study on the thermal decomposition and isomerization of 3-Me-1-heptyl radical at the CBS-QB3,B3LYP,B3PW91 and M06-2X levels of theory is described.The result shows that the pyrolysis mechanism of 3-Me-1-heptyl radical mainly includes the isomerization and the β site C-C bond scission,consisting of 25 reactions.It is found that the structural parameters are generally insensitive to the used methods and basis sets.The standard reaction enthalpies for each elementary reaction involved in this system are also estimated at several density functional theory(DFT)methods together with cc-pVDZ basis set and the high level ab initio CBS-QB3 approach.It is concluded that the majority of isomerization reactions are exothermic and a few reactions are endothermic,whereas the decomposition reactions are generally endothermic.Product distribution of 3-Me-1-heptyl radical pyrolysis is predicted based on the steady-state approximation,and the eventual products are ethylene(C2H4),propylene(C3H6),1-butylene(1-C4H8),2-butylene(2-C4H8)etc.The goal of this work is to better understand the pyrolysis mechanism of 3-Me-1-heptyl radical and provide useful thermochemical and kinetic information.
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