Advertisement

Structural, spectral, computational and thermal studies on a new organic NLO crystal: 2-aminopyrazinium 5-nitro-2-hydroxybenzoate

  • M. Tamil Elakkiya
  • S. Suresh Kumar
  • S. Premkumar
  • K. AnithaEmail author
Article
  • 15 Downloads

Abstract

In this study, a complete investigation on molecular and vibrational structure of 2-aminopyrazinium 5-nitro-2-hydroxybenzoate (2APZ5NHB) crystal was analyzed. Single crystal XRD analysis confirms that the crystal has monoclinic crystal system (a = 13.3851(16) Å, b = 11.7318(13) Å, c = 7.9004(8) Å, β = 100.618(4)°) with P21/c space group. The usual \(R_{2}^{2}\)(8) ring motifs are formed through two N–H···O hydrogen bonds. The N–H···O hydrogen bonding interactions were quantitatively analyzed by Hirshfeld surface and fingerprint analyses. 2APZ5NHB has been characterized by FTIR, Raman, UV–Vis spectroscopy and TG/DTA analysis experimentally and the corresponding DFT calculations were done theoretically. The optimized molecular geometry of 2APZ5NHB and their corresponding vibrational assignments are correlated. UV–Visible transmission spectrum shows the cutoff wavelength around 340 nm. Thermal analysis revealed that 2APZ5NHB crystal was thermally stable up to 135 °C. The electronic band gap and the first-order hyperpolarizability calculated which signifies the 2APZ5NHB crystal for NLO applications.

Notes

References

  1. 1.
    R. Thirumurugan, B. Babu, K. Anitha, J. Chandrasekaran, Opt. Laser Technol. 105, 106 (2018)CrossRefGoogle Scholar
  2. 2.
    S. Adhikari, S.K. Seth, T. Kar, CrystEngComm 15, 7372 (2013)CrossRefGoogle Scholar
  3. 3.
    S. Moitra, S. Kumar Seth, T. Kar, J. Cryst. Growth 312, 1977 (2010)CrossRefGoogle Scholar
  4. 4.
    R. Thirumurugan, K. Anitha, Mater. Lett. 206, 30 (2017)CrossRefGoogle Scholar
  5. 5.
    B. Deepa, P. Philominathan, Opt. Int. J. Light Electron Opt. 127, 8698 (2016)CrossRefGoogle Scholar
  6. 6.
    P.V. Dhanaraj, N.P. Rajesh, J.K. Sundar, S. Natarajan, G. Vinitha, Mater. Chem. Phys. 129, 457 (2011)CrossRefGoogle Scholar
  7. 7.
    S. Chen, L. Pan, Y. Yuan, X. Shi, L. Yuan, Cryst. Growth Des. 2, 2668 (2009)CrossRefGoogle Scholar
  8. 8.
    T. Basu, H.A. Sparkes, R. Mondai, Cryst. Growth Des. 9, 5164 (2009)CrossRefGoogle Scholar
  9. 9.
    A.N. Sokolov, L.R. MacGillivray, Cryst. Growth Des. 6, 2615 (2006)CrossRefGoogle Scholar
  10. 10.
    L. Jin, H. Zhang, H. Liu, H. Xu, S. Jin, X. Ye, D. Wang, J. Chem. Crystallogr. 45, 26 (2015)CrossRefGoogle Scholar
  11. 11.
    V.S.S. Kumar, A. Nangia, M.T. Kirchner, R. Boese, New J. Chem. 27, 224 (2003)CrossRefGoogle Scholar
  12. 12.
    Y. Zhao, S. Jin, Z. Tao, Y. Lin, L. Wang, D. Wang, J. Guo, M. Guo, J. Chem. Crystallogr. 46, 188 (2016)CrossRefGoogle Scholar
  13. 13.
    G. Smith, U.D. Wermuth, Acta Crystallogr. C 69, 538 (2013)CrossRefGoogle Scholar
  14. 14.
    S. Jin, M. Guo, D. Wang, H. Cui, J. Mol. Struct. 1006, 128 (2011)CrossRefGoogle Scholar
  15. 15.
    C.B. Aakeröy, P.D. Chopade, C. Ganser, A. Rajbanshi, J. Desper, CrystEngComm 14, 5845 (2012)CrossRefGoogle Scholar
  16. 16.
    A.C.T. North, D.C. Phillips, F.S. Mathews, Acta Crystallogr. A 24, 351 (1968)CrossRefGoogle Scholar
  17. 17.
    M.J. Frisch, G.W. Trucks, H.B. Schlegal, G.E. Scuseria, M.A. Robb, J.R. Cheesman, V.G. Zakrzewski, J.A. Montgomerg Jr., R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, N. Rega, P. Salvador, J.J. Dannenberg, D.K. Malich, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, A.G. Baboul, B.B. Stetanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, J.A. Pople, GAUSSIAN 09, Revision A 11.4. (Gaussian Inc., Pittsburgh, PA, 2009)Google Scholar
  18. 18.
    M.A. Spackman, D. Jayatilaka, CrystEngComm 11, 19 (2009)CrossRefGoogle Scholar
  19. 19.
    M.A. Spackman, J.J. McKinnon, CrystEngComm 4, 378 (2002)CrossRefGoogle Scholar
  20. 20.
    B.Y.M. Chao, E. Schempp, R.D. Rosenstein, Acta Cryst. 49, 288 (1976)CrossRefGoogle Scholar
  21. 21.
    S. Zhang, H. Chen, K.C. Rasmuson, CrystEngComm 17, 4125 (2015)CrossRefGoogle Scholar
  22. 22.
    G. Smith, K.E. Baldry, K.A. Byriel, C.H. Kennard, Aust. J. Chem. 50, 727 (1997)CrossRefGoogle Scholar
  23. 23.
    V. Siva, S.S. Kumar, A. Shameem, M. Raja, S. Athimoolam, S.A. Bahadur, J. Mater. Sci.: Mater. Electron. 28, 12484 (2017)Google Scholar
  24. 24.
    G. Socrates, Infrared and Raman Characteristic Group Frequencies (2004)Google Scholar
  25. 25.
    S. Premkumar, T.N. Rekha, B.J.M. Rajkumar, R.M. Asath, A. Jawahar, T. Mathavan, A.M.F. Benial, Brazilian. J. Phys. 45, 621 (2015)Google Scholar
  26. 26.
    V. Sasikala, D. Sajan, K. Job Sabu, T. Arumanayagam, P. Murugakoothan, Spectrochim. Acta A 139, 555 (2015)CrossRefGoogle Scholar
  27. 27.
    S. Premkumar, T.N. Rekha, R. Mohamed Asath, T. Mathavan, A. Milton Franklin Benial, Eur. J. Pharm. Sci. 82, 115 (2016)CrossRefGoogle Scholar
  28. 28.
    R. Thirumurugan, K. Anitha, J. Mol. Struct. 1146, 273 (2017)CrossRefGoogle Scholar
  29. 29.
    I.M. Pavlovetc, M.I. Fokina, J. Phys.: Conf. Ser. 735, 012017 (2016)Google Scholar
  30. 30.
    T. Suthan, N.P. Rajesh, C.K. Mahadevan, D. Sajan, G. Bhagavannarayana, Mater. Chem. Phys. 130, 915 (2011)CrossRefGoogle Scholar
  31. 31.
    D. Jaikumar, S. Kalainathan, G. Bhagavannarayana, Phys. B Condens. Matter 405, 2394 (2010)CrossRefGoogle Scholar

Copyright information

© Springer Science+Business Media, LLC, part of Springer Nature 2019

Authors and Affiliations

  • M. Tamil Elakkiya
    • 1
  • S. Suresh Kumar
    • 2
  • S. Premkumar
    • 3
  • K. Anitha
    • 1
    Email author
  1. 1.School of PhysicsMadurai Kamaraj UniversityMaduraiIndia
  2. 2.Department of Physics, University College of Engineering NagercoilAnna UniversityNagercoilIndia
  3. 3.Department of Inorganic and Physical ChemistryIndian Institute of ScienceBangaloreIndia

Personalised recommendations