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

Yan Hong Liu; Tong Lai Zhang; Jian Guo Zhang; Li Yang; Wen Guang Yu; Rui Feng Wu; Kai Bei Yu

doi:10.1007/s11224-006-9026-0

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

Yan Hong Liu, Tong Lai Zhang^*, Jian Guo Zhang, Li Yang, Wen Guang Yu, Rui Feng Wu, Kai Bei Yu

^*Corresponding author for this work

School of Mechatronical Engineering

Research output: Contribution to journal › Article › peer-review

4 Citations (Scopus)

Abstract

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.

Original language	English
Pages (from-to)	351-357
Number of pages	7
Journal	Structural Chemistry
Volume	17
Issue number	4
DOIs	https://doi.org/10.1007/s11224-006-9026-0
Publication status	Published - Aug 2006

Keywords

Density functional theory
Molecular structure
Thermal decomposition
Trimethylbenzene
Trinitro-trimethylbenzene

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10.1007/s11224-006-9026-0

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

abstract = "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.",

keywords = "Density functional theory, Molecular structure, Thermal decomposition, Trimethylbenzene, Trinitro-trimethylbenzene",

author = "Liu, {Yan Hong} and Zhang, {Tong Lai} and Zhang, {Jian Guo} and Li Yang and Yu, {Wen Guang} and Wu, {Rui Feng} and Yu, {Kai Bei}",

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T1 - Preparation, characterization, and the molecular structure of 2,4,6-trinitro-mesitylene

AU - Liu, Yan Hong

AU - Zhang, Tong Lai

AU - Zhang, Jian Guo

AU - Yang, Li

AU - Yu, Wen Guang

AU - Wu, Rui Feng

AU - Yu, Kai Bei

PY - 2006/8

Y1 - 2006/8

N2 - 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.

AB - 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.

KW - Density functional theory

KW - Molecular structure

KW - Thermal decomposition

KW - Trimethylbenzene

KW - Trinitro-trimethylbenzene

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U2 - 10.1007/s11224-006-9026-0

DO - 10.1007/s11224-006-9026-0

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SN - 1040-0400

VL - 17

SP - 351

EP - 357

JO - Structural Chemistry

JF - Structural Chemistry

IS - 4

ER -

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

Abstract

Keywords

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