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Crystal growth, vibrational assignments, Z-scan studies and quantum chemical investigation on 2-methylimidazolium hydrogen d-tartrate (2MIMDT) single crystal: a promising candidate for NLO applications

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Abstract

Good quality single crystal, 2-Methylimidazolium d-tartrate (2MIMDT) (C8N2O6H12) was grown by slow evaporation solution growth method. The properties of the grown crystal were investigated using various characterization techniques. The single-crystal XRD study was carried out to confirm the structural parameters of the 2MIMDT crystal. The crystalline nature was confirmed by powder X-ray diffraction analysis. The FTIR and FT-Raman vibrational modes of the title compound were recorded to analyse the functional groups. The cut-off edge was observed to be 235 nm when the optical UV–Vis-NIR transmittance was investigated. The optical band gap energy (Eg) value of 2MIMDT single crystal is 5.1 eV. The thermal stability and decomposition point of the grown crystal were studied by thermogravimetric and differential thermal analysis (TG–DTA). It is discovered that Second Harmonic Generations efficiency is 0.7 times greater than that of KDP crystals. The calculated third order NLO susceptibility (χ(3)) values of 2MIMDT single crystal was observed to be 1.47 × 10–6 esu. Detailed computational analysis was performed by DFT study utilizing B3LYP-6-311G (d.p) method and Gaussian software package. HOMO–LUMO energy gap and related properties were also calculated. Stability of the 2MIMDT molecule hyperconjugation interaction, electron charge delocalization and hydrogen bond interactions were diagnosed using NBO analysis. The first-order hyperpolarizability was found to be βtotal = 1.49 × 10–30 esu. Mulliken atomic charge distribution of the compound was performed to obtain the charge value of biggest and minor atoms. Intermolecular interactions of 2MIMDT crystal were investigated by Hirshfeld surface analysis.

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  1. Department of Physics, Centre for Crystal Growth, Sri Sivasubramaniya Nadar College of Engineering, Kalavakkam, Tamil Nadu, 603 110, India

    A. Steephenraj & Rajesh Paulraj

  2. Department of Physics, V.S.B. Engineering College, Karur, Tamil Nadu, 639111, India

    Chinnasami Sidden

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ASR: Data curation, Analysed and interpreted the data, Writing-Original paper. SC: Experimental, Visualization, Reviewing. RP: Conceptualization, Funding acquisition, Supervision, Correction.

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Steephenraj, A., Sidden, C. & Paulraj, R. Crystal growth, vibrational assignments, Z-scan studies and quantum chemical investigation on 2-methylimidazolium hydrogen d-tartrate (2MIMDT) single crystal: a promising candidate for NLO applications. J Mater Sci: Mater Electron 33, 22999–23015 (2022). https://doi.org/10.1007/s10854-022-09068-x

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