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Characterization of High Explosives and Other Energetic Compounds by Computational Chemistry and Molecular Modeling: Experiments for the Undergraduate Curriculum

Bumpus, J. A.; Lewis, A.; Stotts, C.; Cramer, C. J.
J. Chem. Ed. 2007, 84, 329.

Four experiments suitable for use in the undergraduate instructional laboratory are described. These experiments demonstrate the use of computational chemistry and molecular modeling procedures to calculate selected physical and chemical properties of several high explosives and other energetic compounds. The first experiment focuses on familiarizing the student with computational chemistry and molecular modeling software and is suitable for an introductory chemistry course. A semiempirical experiment then compares the ability of three procedures (the Austin Model 1 (AM1), Modified Neglect of Differential Overlap (MNDO) and the Parametric Model 3 (PM3)) to predict heats of formation. In a third experiment the use of older group additivity procedures to predict heats of formation is also assessed. Experiments two and three are suitable for an organic chemistry course. Finally, a fourth experiment, suitable for an advanced course, demonstrates how an isodesmic approach coupled with density functional theory can be used to predict the heat of formation of octanitrocubane, a new generation high explosive.

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