Enthalpies of formation of five-membered nitrogen-containing heterocycles in the condensed state

被引：0

作者：

Zauer E.A. ^{[1
]}

机构：

[1] Chemical Engineering Faculty, Volgograd State Technical University, Volgograd

来源：

Zauer, E.A. (zea1@live.ru) | 1600年 / Bentham Science Publishers卷 / 10期

关键词：

Condensed state; Correlation; Five-membered nitrogen-containing heterocyclic rings; Heat of formation; Regression; Semi-empirical quantum-chemical calculation methods;

D O I：

10.2174/2405520410666170815153454

中图分类号：

学科分类号：

摘要：

Background and Objective: For the alkyl and aryl derivatives of five-membered nitrogen-containing heterocyclic compounds a good correlation has been found between the experimental values of the enthalpy of formation of these compounds in the condensed state and the values calculated using semi-empirical quantum-chemical method PM3. Conclusion: A comparison of the proposed method with that of additive deposits and QSPR was made. Linear regression equation derived on the basis of correlation was used to predict the enthalpy of formation of compounds under consideration. © 2017 Bentham Science Publishers.

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页码：106 / 118

页数：12

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