| Quantum Chemical Investigations on the Structures,Stabilities and Decompositions of Trinitrobenzenes and Their Chloro Derivatives |
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| 作者姓名： | GONG Xuedong XIAO Heming** and
DONG Haishan |
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| 作者单位： | Department of Chemistry，Nanjing University of Science and Technology，Nanjing，210094; Institute of Chemical Materials，China Academy of Engineering Physics，Mianyang，610003 |
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| 摘 要： | ＩｎｔｒｏｄｕｃｔｉｏｎＴｒｉｎｉｔｒｏｂｅｎｚｅｎｅｓ（ＴＮＢｓ）ｈａｖｅｂｅｅｎｔｈｅｆｏｃｕｓｏｆａｎｕｍｂｅｒｏｆｉｎｖｅｓｔｉｇａｔｉｏｎｓｆｏｒａｌｏｎｇｔｉｍｅ．Ｍａｎｙｏｆｔｈｅｉｒｄｅｒｉｖａｔｉｖｅｓ，ｆｏｒｅｘａｍｐｌｅｍｅｔｈ...
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Quantum Chemical Investigations on the Structures, Stabilities and Decompositions of
Trinitrobenzenes and Their Chloro Derivatives* |
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| GONG Xuedong,XIAO Heming** and
DONG Haishan.Quantum Chemical Investigations on the Structures,Stabilities and Decompositions of Trinitrobenzenes and Their Chloro Derivatives[J].Chemical Research in Chinese University,1999(2). |
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| Authors: | GONG Xuedong XIAO Heming and
DONG Haishan |
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| Institution: | GONG Xuedong,XIAO Heming** and
DONG Haishan |
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| Abstract: | he molecular geometries, heats of formation and electronic
structures of three trinitrobenzenes(1,2,3TNB, 1,2,4TNB and 1,3,5TNB) and their chloro
derivatives were studied by using the quantum chemical MO AM1 method at the RHF level and
ab initio method at the HF/321G level. The decompositions of the title compounds were
investigated by using the AM1 method at the UHF level. The decomposition activation energies
were obtained and the order of the relative stabilities of the title compounds is found. The
substituent effects on the structures and properties and on the decompositions of the title
compounds are discussed in the present paper. |
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| Keywords: | Trinitrobenzene Molecular orbital method Molecular structure Stability Decomposition |
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