Skip to main content
SpringerLink
Log in

STRUCTURE STUDY, HIRSHFELD SURFACE ANALYSIS, THERMAL, VIBRATIONAL AND DFT INVESTIGATION OF 2,4,6-TRIAMINO-1,3,5-TRIAZIN-1-IUM SELENATE

  • Published:
Journal of Structural Chemistry Aims and scope Submit manuscript

Abstract

A novel inorganic-organic hybrid material (C3H8N6)(SeO4) is synthesized by slow evaporation and its crystal structure is determined by single crystal X-ray diffraction. The 2,4,6-triamino-1,3,5-triazin-1-ium selenate compound crystallizes in the monoclinic system with the C2/c space group and the following cell parameters: a = 18.854(3) Å, b = 8.755(12) Å, c = 13.067(18) Å, and β = 129.344(4)°. The structure is characterized by the Hirshfeld surface analysis, solid state 13C NMR, qualitative EDXS analysis, thermal analysis, and vibrational spectroscopy at room temperature. These tests unveil not only the occurrence and independence of anionic and cationic groups, but also the importance of hydrogen bonds. In addition, theoretical calculations based on the DFT/B3LYP/LanL2DZ method and the time-dependent density functional theory are performed in order to gain more information and help in the examination of overall properties of the title compound.

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
Fig. 6
Fig. 7
Fig. 8
Fig. 9
Fig. 10
Fig. 11
Fig. 12
Fig. 13

Similar content being viewed by others

REFERENCES

  1. Y. Kessentini, A. Ben Ahmed, Z. Elaoud, S. S. Aljuaid, and T. Mhiri. Spectrochim. Acta, Part A, 2012, 98, 222-228.

    Article  CAS  Google Scholar 

  2. M. Daszkiewicz and M. K. Marchewka. Vib. Spectrosc., 2011, 57, 326-333.

    Article  CAS  Google Scholar 

  3. D. Havlicek, V. Chudoba, I. Nemec, I. Cisarova, and Z. Mika. J. Mol. Struct., 2002, 606, 101-116.

    Article  Google Scholar 

  4. J. Janczak and G. J. Perpétuo. Acta Crystallogr., Sect. C: Cryst. Struct. Commun., 2009, 65, o121-o122.

    Article  CAS  PubMed  Google Scholar 

  5. C. Ben Hassen, M. Boujelbene, and T. Mhiri. J. Mol. Struct., 2015, 1079, 147-154.

    Article  CAS  Google Scholar 

  6. C. Ben Hassen, M. Boujelbene, M. Bahri, N. Zouari, and T. Mhiri. J. Mol. Struct., 2014, 1074, 602-608.

  7. A. Y. Li and S.-W. Wang. J. Mol. Struct., 2007, 807, 191-199.

    Article  CAS  Google Scholar 

  8. B. H. Peng, G.-F. Liu, L. Liu, and D.-Z. Jia. Tetrahedron, 2005, 61, 5926-5932.

    Article  CAS  Google Scholar 

  9. E. Yang, X.-Q. Wang, and Y.-Y. Qin. Chin. J. Struct. Chem., 2006, 11, 1365-1368.

  10. R. B. Fu, X.-T. Wu, S.-M. Hu, and W.-X. Du. Chin. J. Struct. Chem., 2004, 8, 855-861.

  11. Z. H. Hu, Z.-L. Huang, and D.-C. Zhang. Chin. J. Struct. Chem., 2004, 4, 376-380.

    Article  CAS  PubMed  Google Scholar 

  12. H. P. Zhou, Y.-M. Zhu, J.-J. Chen, Z.-J. Hu, J.-Y. Wu, Y. Xie, M.-H. Jiang, X.-T. Tao, and Y. P. Tian. Inorg. Chem. Commun., 2006, 9, 90-92.

    Article  CAS  Google Scholar 

  13. V. Chudoba, Z. Mika, D. Havlicek, I. Cisarova, I. Nemecand, and W. T. Robinson. J. Solid State Chem., 2003, 170, 390-403.

    Article  CAS  Google Scholar 

  14. M. Fleck. Acta Crystallogr., Sect. E: Struct. Rep. Online, 2006, 62, o4939-o4941.

    Article  CAS  Google Scholar 

  15. M. A. Zakharov, S. I. Troyanov, V. B. Rybakov, L. A. Aslanovand, and E. Kemnitz. Crystallogr. Rep., 2001, 46, 974-979.

    Article  Google Scholar 

  16. N. Mhadhbi, H. Naïli, and Kh. Jarraya. Phys. E (Amsterdam, Neth.), 2017, 87, 171-177.

    Article  CAS  Google Scholar 

  17. N. Messoudi, N. Messoudi, H. Litaiem, and Kh. Jarraya. J. Mol. Struct., 2019, 1198, 126854-126863.

    Article  CAS  Google Scholar 

  18. A. Jmal, A. Oueslati, B. Hamdi, and Kh. Jarraya. Solid State Sci., 2017, 64, 99-108.

    Article  CAS  Google Scholar 

  19. L. J. Farrugia. J. Appl. Crystallogr., 1999, 32, 837-838.

    Article  CAS  Google Scholar 

  20. G. M. Sheldrick. SHELXS-86: Program for Crystal Structure Solution. University of Göttingen: Germany, 1986.

  21. G. M. Sheldrick. SHELXL-97: Program for Crystal Structure Refinement. University of Göttingen: Germany, 1997.

  22. K. Brandenburg. Diamond, Version 2.0. Crystal Impact GbR: Bonn, Germany, 1998.

  23. F. L. Hirshfeld. Theor. Chim. Acta, 1977, 44, 129-138.

    Article  CAS  Google Scholar 

  24. A. D. Martin, K. J. Hartlieb, A. N. Sobolevand, and C. L. Raston. Cryst. Growth Des., 2010, 10, 5302-5306.

    Article  CAS  Google Scholar 

  25. S. K. Seth, D. Sarkar, and T. Kar. CrystEngComm, 2011, 13, 4528-4535.

    Article  CAS  Google Scholar 

  26. S. K. Seth, D. Sarkar, A. D. Jana, and T. Kar. Cryst. Growth. Des., 2011, 11, 4837-4849.

    Article  CAS  Google Scholar 

  27. P. Manna, S. K. Seth, M. Mitra, A. Das, N. J. Singh, S. R. Choudhury, T. Kar, and S. Mukhopadhyay. CrystEngComm, 2013, 15, 7879-7886.

    Article  CAS  Google Scholar 

  28. S. K. Seth, I. Saha, C.Estarellas, A. Frontera, T. Kar, and S. Mukhopadhyay. Cryst. Growth Des., 2011, 11, 3250-3265.

    Article  CAS  Google Scholar 

  29. S. K. Seth, D. Sarkar, A. Roy, and T. Kar. CrystEngComm, 2011, 13, 6728-6741.

    Article  CAS  Google Scholar 

  30. P. Manna, S. K. Seth, A. Das, J. Hemming, R. Prendergast, M. Helliwell, S. R. Choudhury, A. Fronteraand, and S. Mukhopadhyay. Inorg. Chem., 2012, 51, 3557-3571.

    Article  CAS  PubMed  Google Scholar 

  31. M. Mitra, S. K. Seth, S. R. Choudhury, P. Manna, A. Das, M. Helliwell, A. Bauza, A. Fronteraand, and S. Mukhopadhyay. J. Inorg. Chem., 2013, 4679-4685.

    Article  CAS  Google Scholar 

  32. S. K. Seth. CrystEngComm, 2013, 15, 1772-1781.

    Article  CAS  Google Scholar 

  33. A. Aditya Prasad, K. Muthu, V. Meenatchi, M. Rajasekar, R. Agilandeshwari, K. Meena, J. M. Vijilaand, and S. P. Meenakshisundaram. Spectrochim. Acta, Part A, 2015, 140, 311-327.

    Article  CAS  Google Scholar 

  34. Y. P. Patil and M. Nethaji. J. Mol. Struct., 2015, 1081, 14-21.

    Article  CAS  Google Scholar 

  35. Z. Yousefi, H. Eshtiagh-Hosseini, and A. Salimi. J. Mol. Struct., 2015, 1083, 460-470.

    Article  CAS  Google Scholar 

  36. S. K. Seth. Inorg. Chem. Commun., 2014, 43, 60-63.

    Article  CAS  Google Scholar 

  37. S. K. Seth. J. Mol. Struct., 2014, 1070, 65-74.

    Article  CAS  Google Scholar 

  38. S. K. Seth. J. Mol. Struct., 2014, 1064, 70-75.

    Article  CAS  Google Scholar 

  39. S. K. Wolff, D. J. Grimwood, J. J. McKinnon, M. J. Turner, D. Jayatilaka, and M. A. Spackman. Crystal Explorer (Version 3.0). University of Western Australia: Perth:, 2012.

  40. M. A. Spackman and P. G. Byrom. Chem. Phys. Lett., 1997, 267, 215-220.

    Article  CAS  Google Scholar 

  41. J. J. McKinnon, A. S. Mitchell, and M. A. Spackman. Chem. - Eur. J., 1998, 4, 2136-2141.

    Article  CAS  Google Scholar 

  42. M. A. Spackman and J. J. McKinnon. CrystEngComm, 2002, 4, 378-392.

    Article  CAS  Google Scholar 

  43. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara. K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox. Gaussian09, Revision A.1. GaussianЖ Wallingford, CT, 2009.

  44. A. D. Becke. J. Chem. Phys., 1996, 104, 1040-1041.

    Article  CAS  Google Scholar 

  45. Computational Chemistry Comparison and Benchmark Database: Precomputed Vibrational Scaling Factors. National Institute of Standards and Technology (NIST), .

  46. R. Dennington, T. Keith, and J. Millam. Gauss View, Version 5. Semichem: Shawnee Mission, KS, 2009.

  47. R. Mesbeh, B. Hamdi, and R. Zouari. J. Cluster Sci., 2016, 27, 1751-1762.

    Article  CAS  Google Scholar 

  48. R. Mesbeh, B. Hamdi, and R. Zouari. J. Inorg. Organomet. Polym., 2016, 26, 744-755.

    Article  CAS  Google Scholar 

  49. R. J. Gillespie. Chem. Soc. Rev., 1992, 21, 59-69.

    Article  CAS  Google Scholar 

  50. W. Baur. Acta Crystallogr., Sect. B, 1974, 30, 1195-1215.

    Article  CAS  Google Scholar 

  51. B. Y. Zhu, D. L. Cui, and H. P. Jing. Acta Crystallogr., Sect. E: Struct. Rep. Online, 2008, 64, o351.

    Article  CAS  Google Scholar 

  52. R. Mesbeh, B. Hamdi, and R. Zouari. J. Mol. Struct., 2017, 1128, 205-214.

    Article  CAS  Google Scholar 

  53. M. K. Marchewka, J. Janczak, S. Debrus, J. Baran, and H. Ratajczak. J. Solid State Sci., 2003, 5, 643-652.

    Article  CAS  Google Scholar 

  54. M. Daszkiewicz, and M. K. Marchewka. Vib. Spectrosc., 2011, 57, 326-333.

    Article  CAS  Google Scholar 

  55. R. J. Meier, A. T. Tiller, and S. A. M. Vanhommering. J. Phys. Chem., 1995, 99, 5457-5464.

    Article  CAS  Google Scholar 

  56. W. J. Jones and W. J. Orville-Thomas. Trans. Faraday Soc., 1959, 55, 203-210.

    Article  CAS  Google Scholar 

  57. P. J. Larkin, M. P. Makowski, N. B. Colthup, and L. A. Food. Vib. Spectrosc., 1998, 1753-1772.

  58. R. J. Meier, J. R. Maple, M. J. Hwang, and A. T. Hagler. J. Phys. Chem., 1995, 99, 5445-5456.

    Article  CAS  Google Scholar 

  59. B. Hamdi, R. Zouari, and A. B. Salah. Superlattices Microstruct., 2018, 123, 97-110.

    Article  CAS  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Laboratory of Inorganic Chemistry, Faculty of Sciences, University of Sfax, Sfax, Tunisia

    N. Messoudi & K. Jarraya

  2. Laboratory of Materials Science and Environment, Faculty of Sciences, University of Sfax, Sfax, Tunisia

    N. Messoudi

  3. Laboratory of Applied Physics, Faculty of Sciences, University of Sfax, Sfax, Tunisia

    S. Elleuch

Authors
  1. N. Messoudi
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. N. Messoudi
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. S. Elleuch
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. K. Jarraya
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to K. Jarraya.

Ethics declarations

The authors declare that they have no conflict of interests.

Additional information

Text © The Author(s), 2021, published in Zhurnal Strukturnoi Khimii, 2021, Vol. 62, No. 8, pp. 1380-1395.https://doi.org/10.26902/JSC_id78475

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Messoudi, N., Messoudi, N., Elleuch, S. et al. STRUCTURE STUDY, HIRSHFELD SURFACE ANALYSIS, THERMAL, VIBRATIONAL AND DFT INVESTIGATION OF 2,4,6-TRIAMINO-1,3,5-TRIAZIN-1-IUM SELENATE. J Struct Chem 62, 1293–1308 (2021). https://doi.org/10.1134/S0022476621080175

Download citation

  • Received:

  • Revised:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1134/S0022476621080175

Keywords

Search

Navigation