利用优化的线性图不变量的相关权改进了非环和芳香族化合物标准熵的QSPR分析

Computers & chemistry Pub Date : 2002-06-01 DOI:10.1016/S0097-8485(01)00121-8

Pablo Duchowicz , Eduardo A Castro , Andrey A Toropov

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引用次数: 19

摘要

在QSAR/QSPR理论范围内计算了一组具有代表性的无环和芳香族化合物的熵。在拟合方程中选取柔性拓扑分子指数作为自变量。与量子力学计算结果的比较表明，本方法给出了更好的预测。指出了未来可能的扩展。

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Improved QSPR analysis of standard entropy of acyclic and aromatic compounds using optimized correlation weights of linear graph invariants

Entropy is calculated for a representative set of acyclic and aromatic compounds within the realm of QSAR/QSPR theory. Flexible topological molecular indices are chosen as independent variables in the fitting equations. The comparison with results derived from quantum mechanical calculations shows that the present approach gives better predictions. Some possible future extensions are pointed out.

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Computers & chemistry

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