Growth, molecular structure, NBO analysis and vibrational spectral analysis of l-tartaric acid single crystal

•DFT computations have been performed on l-tartaric acid molecule.•FT-IR, FT-Raman and UV–Vis spectra are simulated and compared with those of experimental spectra.•ICT interactions and stability of the molecule have been discussed.•Quantum chemical molecular orbital properties for LTA were calculated.•Open aperture Z-scan technique was used for the third-order non-linear absorption study.

Single crystal of l-tartaric acid (LTA) has been grown by slow evaporation technique. The experimental and theoretical studies on molecular structure, vibrational spectra, electronic absorption spectra and non-linear optical property of the crystal are studied. The FT-IR, FT-Raman and UV–Vis–NIR experimental spectra of LTA crystal have been recorded in the range 400–4000 cm−1, 100–3700 cm−1 and 190–1100 nm, respectively. Density functional theory calculations with B3LYP/6-311++G(d,p) basis sets was used to determine ground state molecular geometries, vibrational frequencies, ICT interactions, Mulliken population analysis on atomic charge, HOMO–LUMO analysis, non-linear optical response properties and thermodynamic properties for LTA and the results were discussed. Vibrational analysis confirms the formation of intramolecular OH⋯O hydrogen bonding. The stability of the molecule has been analyzed using NBO analysis. The results of electronic absorptions in gas phase and water phase LTA were calculated using TD-DFT method. The third-order nonlinear absorption behaviour of LTA was studied using open aperture Z-scan technique, with 5 ns laser pulses at 532 nm and the nonlinear absorption coefficient of the grown crystal was measured. The predicted NLO properties, UV absorption and Z-scan studies indicate that LTA is an attractive material for laser frequency doubling and optical limiting applications.

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