Preparation, characterization, and the molecular structure of 2,4,6-trinitro-mesitylene

被引：0
|
作者：
Yan-Hong Liu
Tong-Lai Zhang
Jian-Guo Zhang
Li Yang
Wen-Guang Yu
Rui-Feng Wu
Kai-Bei Yu
机构：
[1] Beijing Institute of Technology,State Key Laboratory of Explosion Science and Technology
[2] Chinese Academy of Sciences,Center of Analysis and Test of Chengdu Branch
来源：
Structural Chemistry | 2006年 / 17卷
关键词：
Trimethylbenzene; Trinitro-trimethylbenzene; Molecular structure; Density functional theory; Thermal decomposition;
D O I：
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学科分类号：
摘要：
We reported in this study the synthesis, culture of crystal, and single-crystal X-ray crystallography of the 2,4,6-trinitro-trimethylbenzene (TNTM) compound. We found the crystal belongs to the Triclinic system with space group P-1. The compound was also characterized by FT-IR,1H NMR, and MS spectroscopy techniques. Density functional theory (DFT) B3LYP was employed to optimize structure and calculate frequencies of TNTM. The calculated geometrical parameters are close to the corresponding experimental ones. The thermal decomposition of TNTM was investigated by DSC and TG–DTG methods at heating rate 10°C/min. The results indicate that TNTM has high heat-resistant ability.1
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页码：351 / 357
页数：6
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