| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 443836 | Journal of Molecular Graphics and Modelling | 2008 | 7 Pages |
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 R2 = 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.
Related Topics
Physical Sciences and Engineering
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Physical and Theoretical Chemistry
Authors
Jason A. Morrill, Edward F.C. Byrd,