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2007
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February
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In the Laboratory
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Characterization of High Explosives and Other Energetic Compounds by Computational Chemistry and Molecular Modeling
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John A. Bumpus, Anne Lewis, and Corey Stotts
Department of Chemistry, The University of Northern Iowa, Cedar Falls, IA 50614
Christopher J. Cramer
Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, MN 55455-0431
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February 2007
Vol. 84 No. 2
p. 329
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| Abstract |
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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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| Supplement |
For each experiment, instructions for students and notes for the instructor are available.
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| More Information |
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Citation |
Bumpus, John A.; Lewis, Anne; Stotts, Corey; Cramer, Christopher J. J. Chem. Educ. 2007 84 329.
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Keywords |
Computational Chemistry; First-Year Undergraduate / General; Gases; Physical Chemistry; Physical Properties; Second-Year Undergraduate; Upper-Division Undergraduate
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History |
Created:
Last Updated: |
1/9/2007
2/16/2007
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 Caution! | | Experiments, laboratory exercises, lecture demonstrations, and other descriptions of the use of chemicals, apparatus, instruments, computers, and computer interfaces are presented in the Journal of Chemical Education as illustrative of new or improved ideas or concepts in chemistry instruction and are directed at qualified teachers. Although every effort is made to assure and encourage safe practices and safe use of chemicals, the Journal of Chemical Education cannot assume responsibility for uses made of its published materials. Many chemicals are hazardous. Precautions for the safe use of hazardous chemicals and directions for their proper disposal are described in the Material Safety Data Sheets and on the labels. We strongly urge all those planning to use materials from our pages to make choices and to develop procedures for laboratory and classroom safety in accordance with local needs and situations. |
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