Abstract
In this article the authors aim is to investigate and analyze the various key parameters of an organic D-π-A type novel nonlinear optical material 2, 4, 5-trimethoxy-4′-chlorochalcone (2,4,5TMCC) through experimental and quantum chemical studies. The Claisen–Schmidt condensation reaction mechanism was applied to synthesize the 2,4,5TMCC compound and its single crystal was grown by a slow evaporation solution growth (low cost) technique. The crystal structure was confirmed by powder X-ray diffraction analysis. The robust vibrational study has been done using FT-IR and FT-Raman spectra and its NLO activity was discussed. The factor group analysis was also performed. The optical absorption spectrum was recorded and the band gap was calculated to be 2.8eV. In photoluminescence spectrum, an intense emission band at ~540nm has been observed which shows that the grown crystals can be used in green organic light emitting diodes and laser applications. To achieve the stable ground state molecular geometry of 2,4,5TMCC, the computational techniques were applied at different levels of theory using 6-31G* basis set. The calculated geometrical parameters and vibrational spectra are found to be in good agreement with the experimental results. To probe the optical properties of the title compound the time dependent density functional theory was applied. The excitation wavelength was observed at ~398.63nm calculated at B3LYP/6-31G* level of theory and found close to experimental value (i.e. 396nm). The static first hyperpolarizability value is found to be 136 times higher than prototype urea molecule. Additionally, the molecular level approach was attained as HOMO–LUMO gap and electrostatic potential maps. The DSC study reveals that the titled material is stable up to 149°C. The photophysical and nonlinear optical properties suggest that the titled material could be a better choice for the fabrication of optoelectronic devices.
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•First time, a molecular level understanding of 2,4,5TMCC has been presented.•Transparent single crystals were grown and subjected to experimental measurements.•Photophysical properties has been studied using TD-DFT approach.•First hyperpolarizability value is found to be 136 times larger than urea molecule.•Additionally, several electro-optical and thermal properties have been analyzed.