Journal
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
Volume 27, Issue 3, Pages 349-355Publisher
ELSEVIER SCIENCE INC
DOI: 10.1016/j.jmgm.2008.06.003
Keywords
QSPR; QSAR; AM1 semiempirical; Impact sensitivity; Energetic material
Categories
Funding
- Army Research Laboratory
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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. (C) 2008 Elsevier Inc. All rights reserved.
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