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Using molecular mechanics method and group additive method to estimate the standard enthalpy of organic compounds

机译：用分子力学方法和基团加和法估算有机化合物的标准焓

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摘要

It is almost impossible to determine the thermochemical data of all the compounds by experiments. Many methods for estimating the thermochemical data of organics have been proposed in the past 50 years. Benson's group additivity method which has the advantage of quickness, ease and accuracy is regarded as the most successful one among these empirical methods. Unfortunately, the group values used in Benson's method are not sufficient, since they come from the experimental thermochemical data and the number of the groups in Benson's group additivity method depends on the number of the orginc compounds that can be estimated. In this note, the molecular mechanics method is used to obtain a new set of group values which contains more groups than Benson's method. Furthermore, a good linear relationship is found between the two sets of group values. It seems that more organic compounds could be predicted by use of the new method than those by the original Benson's method.
机译：通过实验确定所有化合物的热化学数据几乎是不可能的。在过去的50年中，已经提出了许多估算有机物热化学数据的方法。 Benson的群加法方法具有快速，简便和准确的优点，被认为是这些经验方法中最成功的一种。不幸的是，Benson方法中使用的基团值不足，因为它们来自实验性热化学数据，Benson基团加和法中的基团数目取决于可以估计的有机化合物的数目。在本说明中，分子力学方法用于获取一组新的组值，该组值比Benson方法包含更多的组。此外，在两组组值之间发现了良好的线性关系。看来，使用新方法比使用原始的Benson方法可以预测更多的有机化合物。

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