【摘 要】
：
The structure and energy of the carbonium ions formed upon protonation of butane were studied by the DFT methods. Four stable structures are identified for the
【机 构】
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SINOPEC Research Institute of Petroleum Processing, Beijing 100083;SINOPEC Changling Branch Company;
论文部分内容阅读
The structure and energy of the carbonium ions formed upon protonation of butane were studied by the DFT methods. Four stable structures are identified for the protonated form of n-butane, the energy increases in the following order: C2HC3C1HC2>C2HH>C1HH. The stability of the penta-enordinated carbonium ions may be explained by the electron distribution in the three-center-two-electron bonds. The delocalization of the penta-eoordinated carbonium ion CHC with three-center-two-electron bonds on positive charges was stronger than that of the penta-coordinated carbonium ion CHH with three-center-two-electron bonds and its stability was higher than that of the penta-coordinated earbonium ion CHH with three-center-two-electron bonds.
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