| Theoretical Studies on Two Possible Conformers of TNDAIW at Hartree-Fock Level |
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| 作者姓名： | 吴玉凯 欧育湘 刘治国 孟征 刘进全 陈博仁 |
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| 作者单位： | School of Chemical Engineering and Environment，Beijing Institute of Technology，Beijing 100081，China School of Materials Science and Engineering，Beijing Institute of Technology，Beijing 100081，China，School of Materials Science and Engineering，Beijing Institute of Technology，Beijing 100081，China，School of Materials Science and Engineering，Beijing Institute of Technology，Beijing 100081，China School of Chemistry and Chemical Engineering，Henan University，Kaifeng 475001 Henan，China，School of Materials Science and Engineering，Beijing Institute of Technology，Beijing 100081，China，School of Materials Science and Engineering，Beijing Institute of Technology，Beijing 100081，China，School of Materials Science and Engineering，Beijing Institute of Technology，Beijing 100081，China |
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| 摘 要： |
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Theoretical Studies on Two Possible Conformers of TNDAIW at Hartree-Fock Level |
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| WU Yu-kai,OU Yu-xiang,LIU Zhi-guo,MENG Zheng,LIU Jin-quan,CHEN Bo-ren.Theoretical Studies on Two Possible Conformers of TNDAIW at Hartree-Fock Level[J].Journal of China Ordnance,2005,1(2). |
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| Authors: | WU Yu-kai OU Yu-xiang LIU Zhi-guo MENG Zheng LIU Jin-quan CHEN Bo-ren |
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| Abstract: | Tetranitrodiazidoacetylhexaazaisowurtzitane (TNDAIW) is a novel polyazapolycyclic caged polyazidonitramine explosive first synthesized in our laboratory. Two possible conformers of TNDAIW with Cs symmetry were fully optimized using the HF/6-31G(d) level of theory. TNDAIW with the optimized geometries probably exists, and is predicted to be more stable than epsilon-hexanitrohexaazoisowurtzitane (epsilon-CL-20) based on the lengths of N-N, C-C and C-N bonds. The impact and shock sensitivities are lower for the possible conformers of TNDAIW than those for epsilon-CL-20. TNDAIW with the optimized possible conformers is estimated to be a promising novel high energy density explosive. |
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| Keywords: | TNDAIW computational chemistry impact and shock sensitivities Level TNDAIW Studies promising high energy density impact and shock sensitivities lower based stable geometries level theory symmetry novel explosive synthesized laboratory |
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