Skip to main content

Advertisement

SpringerLink
Log in

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

  • Original Paper
  • Published:
Structural Chemistry Aims and scope Submit manuscript

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.1

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Fig. 1
Fig. 2
Fig. 3
Fig. 4
Fig. 5

Similar content being viewed by others

Notes

  1. CCDC 272966 contains the supplementary crystallographic data for this paper. These data can be obtained free charge at www.ccdc.cam.ac.uk./conts/retrieving.html or from the Cambridge Crystallographic Data Centre (CCDC), 12 Union Road, Cambridge CB2 1EZ.UK; fax: +44(0) 1223-336033; e-mail: deposit@ccdc.cam.ac.uk.

References

  1. Makashir PS, Kurian EM (1999) J Therm Anal Calorim 55:173

    Article  CAS  Google Scholar 

  2. Brill TB, James KJ (1993) J Phys Chem 97:8759

    Article  CAS  Google Scholar 

  3. Oxley JC, Smith JL, Ye H, Mckenney RL, Bolduc PR (1995) J Phys Chem 99:9593

    Article  CAS  Google Scholar 

  4. Janni J, Gilbert BD, Field RW, Steinfeld JI (1997) Spectrochim Acta A 53:1375

    Article  Google Scholar 

  5. Stewart JJP, Bosco SR, Carper WR (1986) Spectrochim Acta A 42:13

    Article  Google Scholar 

  6. Carper WR, Stewart PJJ (1987) Spectrochim Acta 43A:1249

    CAS  Google Scholar 

  7. Nash CP, Nelson TE, Stewart PJJ, Carper WR (1989) Spectrochim Acta A 45:585

    Article  Google Scholar 

  8. Liu Y-H, Zhang T-L, Zhang J-G, Guo J-Y, Yu K-B (2005) Struct Chem 16:367

    Google Scholar 

  9. Yao LZ (1995) An introduction to crystal growth, University of Science and Technology of China Press, Hefei

    Google Scholar 

  10. Batchelder D, Smith A (2003) J Mol Struct 648:203

    Article  Google Scholar 

  11. Valasek M, Pecka J, Jindrich, Calleja G, Craig PR, Michl J (2005) J Org Chem 70:405

    Article  CAS  Google Scholar 

  12. Becke A (1993) J Chem Phys 98:5648

    Article  CAS  Google Scholar 

  13. Lee C, Wang W, Parr RG (1988) Phys Rev B37:785

    Article  Google Scholar 

  14. Hehre WJ, Ditchfield R, Pople AJ (1972) J Chem Phys 56:2257

    Article  CAS  Google Scholar 

  15. Hariharan PC, Pople AJ (1973) Theor Chim Acta 28:213

    Article  CAS  Google Scholar 

  16. Gordon MS (1980) Chem Phys Lett 76:163

    Article  CAS  Google Scholar 

  17. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Zakrzewski VG, Montgomery JA, Jr, Stratmann RE, Burant JC, Dapprich S, Millam JM, Daniels AD, Kudin KN, Strain MC, Farkas O, Tomasi J, Barone V, Cossi M, Cammi R, Mennucci B, Pomelli C, Adamo C, Clifford S, Ochterski J, Petersson GA, Ayala PY, Cui Q, Morokuma K, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Cioslowski J, Ortiz JV, Baboul AG, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Gomperts R, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Gonzalez C, Challacombe M, Gill MW, Johnson B, Chen W, Wong MW, Andres JL, Gonzalez C, Head-Gordon M, Replogle ES, Pople JA (1998) Gaussian, Inc., Pittsburgh, PA

  18. Padmanabhan K, Ramamurthy V, Venkatesan K (1986) Acta Cryst C42:610

    CAS  Google Scholar 

  19. Bernal I, Fraenkel GK (1964) J Am Soc Chem 86:1671

    Article  CAS  Google Scholar 

Download references

Acknowledgements

We are grateful to the National Natural Science Foundation of China (No. 20471008) and the Foundation for basic research of the Beijing Institute of Technology.

Author information

Authors and Affiliations

  1. State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing, 100081, P.R. China

    Yan-Hong Liu, Jian-Guo Zhang, Li Yang, Wen-Guang Yu, Rui-Feng Wu & Kai-Bei Yu

  2. Center of Analysis and Test of Chengdu Branch, Chinese Academy of Sciences, Chengdu, 610041, P.R. China

    Tong-Lai Zhang

Authors
  1. Yan-Hong Liu
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Tong-Lai Zhang
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Jian-Guo Zhang
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. Li Yang
    View author publications

    You can also search for this author in PubMed Google Scholar

  5. Wen-Guang Yu
    View author publications

    You can also search for this author in PubMed Google Scholar

  6. Rui-Feng Wu
    View author publications

    You can also search for this author in PubMed Google Scholar

  7. Kai-Bei Yu
    View author publications

    You can also search for this author in PubMed Google Scholar

Rights and permissions

Reprints and permissions

About this article

Cite this article

Liu, YH., Zhang, TL., Zhang, JG. et al. Preparation, characterization, and the molecular structure of 2,4,6-trinitro-mesitylene. Struct Chem 17, 351–357 (2006). https://doi.org/10.1007/s11224-006-9026-0

Download citation

  • Received:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s11224-006-9026-0

Keywords

Search

Navigation