Development of quantitative structure-property relationships for predictive modeling and design of energetic materials

Department of Chemistry, William Jewell College, 500 College Hill, Liberty, MO 64068, USA.
Journal of molecular graphics & modelling (Impact Factor: 1.72). 10/2008; 27(3):349-55. DOI: 10.1016/j.jmgm.2008.06.003
Source: PubMed


A quantitative structure-property relationship (QSPR) based on the AM1 semiempirical quantum mechanical method was derived using the program, CODESSA, to describe published drop height impact sensitivities for 227 nitroorganic compounds. An eight-descriptor correlation equation having R(2)=0.8141 was obtained through a robust least median squares regression. The resulting model is the most comprehensive and systematic quantum mechanically derived QSPR for energetic materials of those that have been published. The predictive capability of the model is also presented and discussed.

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    • "Only few models were proposed with a transparent validation on an external set. Morrill [36] proposed MLR models based on quantum chemical descriptors issued from semi-empirical calculations with only low performances in prediction (56% in relative error). Keshavarz [37] also proposed a model dedicated to nitramine, nitroaromatic and nitroaliphatic compounds with a root mean squared deviation in prediction of 23 cm. "
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