CH3S, CH3SH, CH3SO, CH3SO2的标准摩尔生成焓的研究

Standard Molar Enthalpies of Formation of CH3S, CH3SH, CH3SO, CH3SO2

  • 摘要: 利用7种密度泛函(DFT)方法(B3LYP,BLYP,BHLYP,BP86,B3P86,BPW91,B3PW91),以DZP++为基函数对CH3S,CH3SH,CH3SO,CH3SO2的标准摩尔生成焓进行了理论计算.采用等键方程在BPW91水平下预测的结果为-23.56kJ/mol(CH3S),115.85kJ/mol(CH3SH),-106.16kJ/mol(CH3SO)和-255.56kJ/mol(CH3SO2),接近已有的实验结果.这表明,采用密度泛函方法只需要很少的计算量和中等大小的基组就能得到很

     

    Abstract: Standard molar enthalpies of formation of the radical compounds (CH3S, CH3SH, CH3SO, CH3SO2) have been studied by seven density functional theory methods with the (DZP++) basis set. By carefully choosing the isodesmic reactions, the BPW91 predicted values are (-23.56 kJ/mol) (CH3S), 115.85 kJ/mol(CH3SH), -106.16 kJ/mol (CH3SO) and (-255.56 kJ/mol) (CH3SO2), respectively, which are in good agreement with the available experimental values. This shows that DFT method can provide good results using only a comparatively less amount of calculation and a modest size of basis sets. For some special case like that of (CH3SO2), the predicted result is even better than values provided by the more sophisticated CCSD(T)/CBS.

     

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