Quantum Chemical Investigations on the Structures, Stabilities, Decompositions of Trinitrobenzenes, Their Chloro Derivatives

高等学校化学研究 ›› 1999, Vol. 15 ›› Issue (2): 152-157.

Quantum Chemical Investigations on the Structures, Stabilities, Decompositions of Trinitrobenzenes, Their Chloro Derivatives

GONG Xue-dong¹, XIAO He-ming¹, DONG Hai-shan²

1. Department of Chemistry, Nanjing University of Science, Technology, Nanjing, 210094;
2. Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang, 610003

收稿日期:1998-04-07 出版日期:1999-04-24 发布日期:2011-08-17
通讯作者: XIAO He-ming
基金资助:
Supported by the Natural Science Foundation of China Academy of Engineering Physics(No.960539).

Quantum Chemical Investigations on the Structures, Stabilities, Decompositions of Trinitrobenzenes, Their Chloro Derivatives

GONG Xue-dong¹, XIAO He-ming¹, DONG Hai-shan²

1. Department of Chemistry, Nanjing University of Science, Technology, Nanjing, 210094;
2. Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang, 610003

Received:1998-04-07 Online:1999-04-24 Published:2011-08-17
Supported by:
Supported by the Natural Science Foundation of China Academy of Engineering Physics(No.960539).

摘要/Abstract

摘要： he molecular geometries, heats of formation, electronic structures of three trinitrobenzenes(1,2,3-TNB, 1,2,4-TNB, 1,3,5-TNB), their chloro derivatives were studied by using the quantum chemical MO AM1 method at the RHF level, ab initio method at the HF/3-21G level. The decompositions of the title compounds were investigated by using the AM1 method at the UHF level. The decomposition activation energies were obtained, the order of the relative stabilities of the title compounds is found. The substituent effects on the structures, properties, on the decompositions of the title compounds are discussed in the present paper.

关键词: Trinitrobenzene, Molecular orbital method, Molecular structure, Stability, Decomposition

Abstract: he molecular geometries, heats of formation, electronic structures of three trinitrobenzenes(1,2,3-TNB, 1,2,4-TNB, 1,3,5-TNB), their chloro derivatives were studied by using the quantum chemical MO AM1 method at the RHF level, ab initio method at the HF/3-21G level. The decompositions of the title compounds were investigated by using the AM1 method at the UHF level. The decomposition activation energies were obtained, the order of the relative stabilities of the title compounds is found. The substituent effects on the structures, properties, on the decompositions of the title compounds are discussed in the present paper.

Key words: Trinitrobenzene, Molecular orbital method, Molecular structure, Stability, Decomposition

GONG Xue-dong, XIAO He-ming, DONG Hai-shan . Quantum Chemical Investigations on the Structures, Stabilities, Decompositions of Trinitrobenzenes, Their Chloro Derivatives[J]. 高等学校化学研究, 1999, 15(2): 152-157.

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Quantum Chemical Investigations on the Structures, Stabilities, Decompositions of Trinitrobenzenes, Their Chloro Derivatives

Quantum Chemical Investigations on the Structures, Stabilities, Decompositions of Trinitrobenzenes, Their Chloro Derivatives

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