Synthesis, structural analysis, spectroscopic characterization and second order hyperpolarizability of 2-amino-4-methylpyridiniium-4-hydroxybenzolate crystal

  • C. Vidya
  • J. Jayaprakash
  • I. Ragavan
  • S. Shanavas
  • A. Priyadharsan
  • R. Acevedo
  • P. M. AnbarasanEmail author


Organic nonlinear optical (NLO) single crystals of 2-amino-4-methylpyridinium-4-hydroxybenzolate (2A4MP4HB) were grown by slow solvent evaporation (SSE) method. The title compound belongs to centrosymmetric space group P21/c in a monoclinic crystal system which was successfully studied by X-ray diffraction (XRD) study. Molecular geometry and vibration spectral (FTIR, RAMAN & NMR) analysis were carried out experimentally and theoretically by using density functional theory (DFT) at 6311++G(d,p) level of theory. Molecular geometry, HOMO–LUMO energy gap and molecular electrostatic potential (MEP) surface were derived by using DFT methods. The thermal characteristics of as-grown crystal were analyzed by using thermogravimetry (TG) and differential thermal analysis (DTA). The second order hyperpolarizability of 2A4MP4HB crystal was analyzed theoretically and the results are reported in this paper.



The authors are thankful to the learned referees for their useful and critical comments, which can be improved the quality of the manuscript. One of the Author (C. V) would like to acknowledge Periyar University for Finical support in the form of University Research Fellow.

Compliance with ethical standards

Conflict of interest

The authors declared that there is no conflict of interest.

Supplementary material

10854_2019_2396_MOESM1_ESM.doc (60 kb)
Supplementary material 1 (DOC 59 kb)


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Authors and Affiliations

  • C. Vidya
    • 1
  • J. Jayaprakash
    • 2
  • I. Ragavan
    • 1
  • S. Shanavas
    • 1
  • A. Priyadharsan
    • 1
  • R. Acevedo
    • 3
  • P. M. Anbarasan
    • 1
    Email author
  1. 1.Nano and Hybrid Materials Laboratory, Department of PhysicsPeriyar UniversitySalemIndia
  2. 2.Department of Science & HumanitiesSri Krishna College of Engineering and TechnologyCoimbatoreIndia
  3. 3.Facultad de Ingeniería y Tecnología, Universidad San SebastiánSantiagoChile

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