Photoluminescence, Third-Order Nonlinear Optical and DFT Studies of Hydrazonium L-Tartrate – Combined Experimental and Theoretical Studies

Vadivelu Kannan; Subramani Karthick; Srinivasan Brahadeeswaran

doi:10.1515/zpch-2018-1231

Abstract

Isothermal solvent evaporation method was employed to grow Undeuterated Hydrazonium L-tartrate (HLT) single crystals using water:methanol (5:1) solution as a solvent. The proton and carbon positions of HLT have been revealed by ¹H and ¹³C NMR spectrum, respectively. The energy emission behaviour of HLT were analysed by photoluminescence spectrum. The nonlinear refractive index (n₂), nonlinear absorption coefficient (β) and third order nonlinear susceptibility (χ³) of HLT single crystal were determined by adapting Z-scan technique. Quantum chemical calculations on HLT was carried out by DFT using B3LYP/6-311++G(d,p) basis set. The predicted first hyperpolarizability of HLT is found to be 1.09 times greater than that of urea and suggests that HLT could be an attractive material for NLO applications. The predicted HOMO-LUMO energies of HLT confirmed that charge transfers occur within the molecule. The molecular bond strength and stability of the title compound were analysed by employing NBO analysis. The other molecular properties such as Mulliken atomic charge, ESP map, thermodynamic functions and perturbation theory energy have also been investigated. These investigations have been carried out for the first time, to the best our knowledge, in order to study the nonlinear optical properties of HLT and to enhance its usefulness for NLO applications.

Keywords: HOMO-LUMO; NBO; NLO; NMR; Raman; Z-scan

Acknowledgements

The authors are grateful to Department of Science and Technology (DST), New Delhi, India, for their financial support through the grant SR/S2/CMP–0028/2011, Dt.1–12–2011. The authors thank the SAIF, IIT Madras, Chennai, for extending their help in recording the vibrational spectra. The authors are thankful to Dr. D. Sastikumar, Department of Physics, National Institute of Technology Tiruchirappalli (NITT) for extending the facility to carry out Z-scan studies.

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Supplementary Material

The online version of this article offers supplementary material (DOI: https://doi.org/10.1515/zpch-2018-1231).

Received: 2018-05-16

Accepted: 2018-11-21

Published Online: 2018-12-20

Published in Print: 2019-08-27

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