分子热力学前沿基础研究领域中的新理论11:论有机纯质的微观结构与标准熵(英文)

New theory in the leading basic research of molecular thermodynamics 11: on the standard entropies and molecular structure of organic compounds

文中指出了著名化学家Benson等方法的不足处,分析了从理论上计算标准熵的微分方程后应用有机分子的半金属结构理论论证提出理论式(2),通过对实验数据的对比研究发现S2098=4.184(K′+9.504N1),利用矩阵法导出一个很有理论价值的计算标准熵的方程.经用31类不同结构类型的有机纯质(608种)的实测数据检验,平均误差0.59%,显著优于文献中各式.尤其突出的是物理意义明晰,填补了国际物性基础理论研究中的一项空白.

From theoretical analysis of the differential equation used for the calculation of standard entropies and from semi - metal structural model of organic molecules, a theoretical formula （ Eq. 2 ） is proposed, The jump theory of structural parameters proposed by the author is extended to the establish- ment of the Eq. 5. To check this equation, data of pure organic polar and nonpolar compounds were used and an average error of 0, 59% for 610 experimental data was obtained. This method is far better than all the other published methods.