Experimental and computational studies of L-tartaric acid single crystal grown at optimized pH

摘要: Abstract The good quality l -tartaric acid (LTA) single crystal of size 12 × 09 × 02 mm3 has been grown by slow solvent evaporation technique optimizing the pH aqueous solution. crystallographic data and crystalline phase LTA determined using powder X-ray diffraction study. ground state molecular geometry molecule was optimized means CAM-B3LYP/6-31G* level theory density functional (DFT) approach. qualitative quantitative analysis undertaken energy dispersive spectroscopic technique. UV–visible spectral performed to determine optical transparency in range 190–1100 nm band gap evaluated transmittance data. time dependent-DFT (TDDFT) employed for calculating absorption spectrum title at B3LYP/6-31G*, CAM-B3LYP/6-31G*, LC-BLYP/6-31G*, M06/6-31G*, PBE1/6-31G* levels theory. highest occupied orbital lowest unoccupied (HOMO-LUMO) found be around 6.02 eV at B3LYP/6-31G* Kurtz-Perry test frequency doubling conversion efficiency crystal. laser induced third order nonlinear (TONLO) effects occurring have employing Z-scan 640 nm. change refraction nonlinearity, nature cubic susceptibility their respective magnitudes determined. damage threshold investigated Nd:YAG operative 1064 nm. response dielectric constant loss different temperatures ranging from room temperature 90 °C. static dipole moment, polarizability first hyperpolarizability compared with standard urea molecule.