Thermal Decomposition Kinetics of Ethane Halides and Derivatives(C_2H_(6-n)X_n(n = 1~3);X = F,Cl,Br):DFT Study and NBO Analysis |
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作者姓名: | Abolfazl Shiroudi Ehsan Zahedi |
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作者单位: | Chemistry Department, Islamic Azad University, Shahrood Branch, P 0 Box 36155/133, Shahrood, Iran |
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摘 要: | A theoretical study of the thermal decomposition kinetics of ethane halides(C2H6-nXn(n = 1~3);X = F,Cl,Br) has been carried out at the B3LYP/6-31++G** and B3PW91/631++G** levels of theory.Among these methods and comparison of activation parameters with available experimental values,the B3PW91/6-31++G** method is in good agreement with the experimental data.The analysis of bond order and natural bond orbital(NBO) charges,bond indexes,and synchronicity parameters suggest the elimination of HX in reactions 1~9(HF:compounds 1~3,HCl:compounds 4~6,and HBr:compounds 7~9) occur through a concerted and slightly asynchronous four-membered cyclic transition state type of mechanism.
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关 键 词: | 热分解动力学 密度泛函理论 卤化物 NBO 乙烷 工具 衍生 氯 |
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