Calculations of heats of formation for nitroaromatics with PM3 and MM2 |
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| Authors: | Yoshiaki Akutsu Jun-ichi Takayama Masamitsu Tamura Tadao Yoshida |
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| Affiliation: | 1. Department of Reaction Chemistry , Faculty of Engineering The University of Tokyo Bunkyo-ku , Tokyo, 113, Japan;2. Department of Mechanical Engineering , Faculty of Engineering Hosei University Koganei-shi , Tokyo, 184, Japan |
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| Abstract: | Abstract We have attempted to calculate heats of formation (Δ H f °) for various aromatic nitro compounds with the semi-empirical molecular orbital theory and the molecular mechanics. As the results we may say that PM3, a semi-empirical MO method, and MM2, molecular mechanics, can estimate Δ H f ° of energetic materials with accuracy enough to use Δ Hf° for energy hazards prediction. In case of aromatic polynitro compounds, both methods may be able to calculate accurate Δ Hf°. |
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