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.

Figure optionsDownload as PowerPoint slide