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采用DFT B3LYP和QCISD方法研究了不饱和类锗烯H2C=GeLiCl与RH(R=F, OH, NH2)的插入反应. 在B3LYP/6-311+G(d,p)水平上优化了反应势能面上的驻点构型. 结果表明, H2C=GeLiCl与HF、H2O 或NH3发生插入反应的机理相同. QCISD/6-311++G(d,p)//B3LYP/6-311+G(d,p)计算的三个反应的势垒分别为173.53、194.48和209.05 kJ·mol-1, 反应热分别为60.18、72.93和75.34 kJ·mol-1. 相同条件下发生插入反应时, 反应活性顺序都是H—F>H—OH>H—NH2. 相似文献
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Yanping Cao Jingtao Chen Prof. Dr. Youying Di Donghua He Wenyan Dan Yupu Liu 《中国化学》2010,28(11):2308-2314
The tetrachlorocuprate(II) ethylenediammonium and tetrachlorocadmate(II) ethylenediammonium were synthesized. Chemical analysis, elemental analysis, and X‐ray crystallography were applied to characterize the compositions and crystal structures of the two complexes. The lattice potential energies and the radiuses of the anions of two complexes were calculated to be UPOT[(C2H10N2)CuCl4]=1810.19 kJ·mol?1, UPOT[(C2H10N2)CdCl4]=1784.39 kJ·mol?1, r[(CuCl4)2?]=0.308 nm, and r[(CdCl4)2?]=0.321 nm from the data of the crystal structure, respectively. Low‐temperature heat capacities of the two complexes were measured by a precision automatic adiabatic calorimeter with the small sample over the temperature range from 78 to 400 K, respectively. Two polynomial equations of heat capacities against the temperatures were fitted by least square method: Cp,m[(C2H10N2)CuCl4, s] =213.553+118.578X?5.816X2+4.392X3+0.276X4 and Cp,m[(C2H10N2)CdCl4, s] =190.927+98.501X?7.931X2+0.657X3+3.834X4, in which X= (T?239)/161. Based on the fitted polynomial equations, the smoothed heat capacities and thermodynamic functions of the two complexes relative to the standard reference temperature 298.15 K were calculated at intervals of 5 K. 相似文献
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The new class of neutral adduct molecules (F2)MF2 (M: B, Al, Ga, In, Tl) forms by reaction of laser‐ablated group 13 metal atoms with F2 in excess Ar and Ne during condensation at 5 K. 相似文献