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

ArticleinJournal of molecular graphics & modelling 27(3):349-55 · October 2008with9 Reads
Impact Factor: 1.72 · DOI: 10.1016/j.jmgm.2008.06.003 · Source: PubMed

    Abstract

    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.