某些脂肪族硝基化合物生成热的理论测定与实验测定的相关性

Computers & chemistry Pub Date : 2001-09-01 DOI:10.1016/S0097-8485(00)00105-4

P.C. Chen , J.C. Wu , S.C. Chen

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引用次数: 13

摘要

用Dewar的AM1法和Stewart的PM3法计算了含能物质的生成热。为了将理论结果与实验结果进行比较，本文提出了相关模型。考虑到硝基的数量，并使用涉及碳、氢、氮和氧原子数量的二次关系，通过多变量线性回归方法评估相关性。结果显示出非常精确的相关性。基于这些相关性，一些脂肪族硝基化合物的生成热可以在95%的预测区间内进行预测，而无需进行实验分析。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Correlations between theoretical and experimental determination of heat of formation of certain aliphatic nitro compounds

Heats of formation of energetic materials were calculated by Dewar's AM1 and Stewart's PM3 methods. In order to compare the theoretical results with the experimental ones, some correlation models were proposed in this study. Correlations were evaluated by multivariable linear regression method, considering the number of nitro groups and the use of quadratic relations involving the number of carbon, hydrogen, nitrogen, and oxygen atoms. Results indicated very precise correlations. Based on these correlations, heats of formation of some aliphatic nitro compounds can be predicted at 95% predictive interval without experimental analysis.

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