QSPR modeling of detonation parameters and sensitivity of some energetic materials: DFT vs. PM3 calculations.

Zhang, Jianying; Chen, Gangling; Gong, Xuedong

Zhang, Jianying; Chen, Gangling; Gong, Xuedong.

Afiliación

Zhang J; College of Material and Chemical Engineering, ChuZhou University, ChuZhou, Anhui, 239000, China. zhangjy13@163.com.
Chen G; College of Material and Chemical Engineering, ChuZhou University, ChuZhou, Anhui, 239000, China.
Gong X; School of Chemical Engineering, Nanjing University of Science & Technology, Nanjing, Jiangsu, 210094, China.

J Mol Model ; 23(6): 193, 2017 Jun.

Article en En | MEDLINE | ID: mdl-28534095

RESUMEN

The quantitative structure-property relationship (QSPR) methodology was applied to describe and seek the relationship between the structures and energetic properties (and sensitivity) for some common energy compounds. An extended series of structural and energetic descriptors was obtained with density functional theory (DFT) B3LYP and semi-empirical PM3 approaches. Results indicate that QSPR model constructed using quantum descriptors can be applied to verify the confidence of calculation results compared with experimental data. It can be extended to predict the properties of similar compounds.

Palabras clave

Density functional theory; Detonation property; Detonation reaction; QSPR model

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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Tipo de estudio: Diagnostic_studies / Prognostic_studies Idioma: En Revista: J Mol Model Asunto de la revista: BIOLOGIA MOLECULAR Año: 2017 Tipo del documento: Article País de afiliación: China Pais de publicación: Alemania

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