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859477 
Journal Article 
Preparation, characterization, and the molecular structure of 2,4,6-trinitro-mesitylene 
Liu, YH; Zhang, TL; Zhang, JG; Yang, L; Yu, WG; Wu, RF; Yu, KB 
2006 
1 
Structural Chemistry
ISSN: 1040-0400
EISSN: 1572-9001 
SPRINGER/PLENUM PUBLISHERS 
NEW YORK 
17 
4 
351-357 
WOS:000241614300004 
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 H-1 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 degrees C/min. The results indicate that TNTM has high heat-resistant ability.(1) 
trimethylbenzene; trinitro-trimethylbenzene; molecular structure; density functional theory; thermal decomposition; chemistry, multidisciplinary; chemistry, physical; crystallography