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 B3PW91/6-31++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 suggestthe 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.
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 B3PW91/6-31++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 suggestthe 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.
2011, Vol. 30 
