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

被引：11

作者：

Chen, PC

Wu, JC

Chen, SC

机构：

[1] Hsiuping Inst Technol, Dept Chem Engn, Taichung 402, Taiwan

[2] Chung Cheng Inst Technol, Dept Gen Courses, Tao Yuan 335, Taiwan

来源：

COMPUTERS & CHEMISTRY | 2001年 / 25卷 / 05期

关键词：

semi-empirical method; heat of formation; aliphatic nitro compound; multivariable linear regression; weighted least squares method;

D O I：

10.1016/S0097-8485(00)00105-4

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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. (C) 2001 Elsevier Science Ltd. All rights reserved.

引用

页码：439 / 445

页数：7

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