H_(3-x)R_xSi—X键的键离解能及硅烷基自由基生成热的计算

Calculation of bond dissociation energies of H_(3-x)R_xSi—X and heats of Aormation of alkylsiliane radical

基于基团电负性用硅烷基的结构参数建立了硅烷基衍生物H3-xRxSi—X键的键离解能以及硅烷基自由基生成热的经验计算方法,利用此方法计算出了一系列H3-xRxSi—X键的键离解能,与已知的28个文献数据比较,平均偏差为4.02 kJ.mol-1,计算出来的烷基自由基的标准生成热与已知的4个文献值比较,平均偏差仅为0.30 kJ.mol-1。

In this paper we build up a method for calculating the bond dissociation energies of alkylsiliane derivatives and for calculating the heats of formation of alkylsiliane radicals from their group electronegativity. The average errors of estimation of the method for bond dissociation energies of 28 compounds are 4. 02 kJ·mol^-1 ,and for heats of formation of 4 radicals are 0. 30 kJ·mol^-1.