Development of quantitative structure-property relationships for predictive modeling and design of energetic materials.
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.
Morrill
Jason A
JA
Department of Chemistry, William Jewell College, 500 College Hill, Liberty, MO 64068, USA. morrillj@william.jewell.edu
Byrd
Edward F C
EF
D000465:Algorithms; D008958:Models, Molecular; D021281:Quantitative Structure-Activity Relationship; D011789:Quantum Theory; D012044:Regression Analysis; D015203:Reproducibility of Results