| Quantum chemical studies on the structures, properties and decomposition of the azido derivatives of trinitrobenzenes |
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| 引用本文： | 贡雪东,肖鹤鸣,董海山. Quantum chemical studies on the structures, properties and decomposition of the azido derivatives of trinitrobenzenes[J]. 中国化学, 1998, 16(4): 311-316. DOI: 10.1002/cjoc.19980160404 |
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| 作者姓名： | 贡雪东 肖鹤鸣 董海山 |
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| 作者单位： | Department of Chemistry，Nanjing University of Science and Technology，Nanjing，Jiangsu 210094，China，Department of Chemistry，Nanjing University of Science and Technology，Nanjing，Jiangsu 210094，China，Institute of Chemical Materials，China Academy of Engineering Physics，Mianyang，Sichuan 610003，China |
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| 基金项目： | Project (No. 960539) supported by the Natural Science Foundation of China Academy of Engineering Physics |
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| 摘 要： | The geometries,heats of formation and electronic structures of 15 azido-derivatives of 1,2,3-TNB (Ⅰ),1,2,4-TNB (Ⅱ) and 1,3,5-TNB (Ⅲ) have been studied using quantum chemical AMI method at HF level.The effect of azido substitution on the structures and properties of TNBs has been discussed and the relative stability of the title compounds has been established.The processes of the decomposition of the title compounds by breaking C-NO2,C-N3 and CN-N2 bonds are investigated at UHF-AM1 level.It is shown that the decomposition of the title compounds may be initiated by the cleavage of both C-NO2 and N-N2 bonds.
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Quantum chemical studies on the structures, properties and decomposition of the azido derivatives of trinitrobenzenes |
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| GONG,Xue-Dong XIAO,He-Ming. Quantum chemical studies on the structures, properties and decomposition of the azido derivatives of trinitrobenzenes[J]. Chinese Journal of Chemistry, 1998, 16(4): 311-316. DOI: 10.1002/cjoc.19980160404 |
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| Authors: | GONG Xue-Dong XIAO He-Ming |
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| Affiliation: | GONG,Xue-Dong XIAO,He-MingDepartment of Chemistry,Nanjing University of Science and Technology,Nanjing,Jiangsu 210094,ChinaDONG,Hai-ShanInstitute of Chemical Materials,China Academy of Engineering Physics,Mianyang,Sichuan 610003,China |
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| Abstract: | The geometries, heats of formation and electronic structures of 15 azido-derivatives of 1,2,3-TNB (I), 1,2,4-TNB (II) and 1,3,5-TNB (III) have been studied using quantum chemical AM1 method at HF level. The effect of azido substitution on the structures and properties of TNBs has been discussed and the relative stability of the title compounds has been established. The processes of the decomposition of the title compounds by breaking C-NO2, C-N3 and CN-N2 bonds are investigated at UHF-AM1 level. It is shown that the decomposition of the title compounds may be initiated by the cleavage of both C-NO2 and N-N2 bonds. |
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| Keywords: | Azido trinitrobenzene AM1 method heat of formation decomposition stability |
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