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采用Gaussian 03程序中的密度泛函(DFT)方法,在B3LYP/6-31G*水平上对135个多氯咔唑系列化合物(PCCZs)进行了全优化计算,得到了298.15K,1.013×105Pa标准状态下各分子的热力学性质.设计等键反应,计算了PCCZs系列化合物的标准生成热(ΔfH)和标准生成自由能(ΔfG),研究了这些参数与氯原子的取代位置及取代数目(NPCS)之间的关系,结果表明:熵(S),ΔfH,ΔfG与NPCS之间有很强的相关性.并根据ΔfG的相对大小,从理论上求得异构体的相对稳定性的顺序.此外,以Gaussian 03程序的输出文件为基础,采用统计热力学程序计算了PCCZs化合物在200至1800K的摩尔恒压热容(Cp,m),并用最小二乘法求得Cp,m与温度之间的相关方程,发现Cp,m与T,T-1和T-2之间有着很好的相关性.
The total PCCZs of 135 compounds were calculated at the B3LYP / 6-31G * level using the density functional theory (DFT) method in the Gaussian 03 program. The 298.15K and 1.013 × 105Pa standards were obtained (ΔfH) and the standard free energy of formation (ΔfG) of PCCZs were calculated. The relationship between these parameters and the positions and number of substitutions of chlorine atoms ( NPCS), the results show that there is a strong correlation between entropy (S), ΔfH, ΔfG and NPCS, and theoretically obtain the relative isoforms In addition, based on the output file of Gaussian 03 program, the thermodynamic heat capacity (Cp, m) of PCCZs compound at 200-1800K was calculated by the statistical thermodynamic program, and the Cp, m Correlation equation with temperature, found that Cp, m and T, T-1 and T-2 has a good correlation between.