title: Growth, molecular structure, NBO analysis and vibrational spectral analysis of l-tartaric acid single crystal.
abstract: 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 400-4000cm(-1), 100-3700cm(-1) and 190-1100nm, 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 5ns laser pulses at 532nm 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.
authors.affiliation: Department of Physics, Bishop Moore College, Mavelikara, Alappuzha, Kerala 690 110, India.
authors.forename: V
authors.initials: V
authors.lastname: Sasikala
authors.affiliation: Department of Physics, Bishop Moore College, Mavelikara, Alappuzha, Kerala 690 110, India. Electronic address: drsajanbmc@gmail.com.
authors.forename: D
authors.initials: D
authors.lastname: Sajan
authors.affiliation: Crystal Growth and X-Ray Analysis Section, CSIR-National Physical Laboratory, New Delhi 110 012, India.
authors.forename: N
authors.initials: N
authors.lastname: Vijayan
authors.affiliation: Molecular Spectroscopy Laboratories, Department of Physics, Andhra University, Visakhapatnam, India.
authors.forename: K
authors.initials: K
authors.lastname: Chaitanya
authors.affiliation: Department of Physics Christian College, Kattakada, Kerala 695572, India.
authors.forename: M S
authors.initials: MS
authors.lastname: Babu Raj
authors.affiliation: Department of Physics Christian College, Kattakada, Kerala 695572, India.
authors.forename: B H
authors.initials: BH
authors.lastname: Selin Joy
mesh_terms: D018360:Crystallography, X-Ray; D006860:Hydrogen Bonding; D008958:Models, Molecular; D011789:Quantum Theory; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013644:Tartrates / Q000737:chemistry*
chemical_list: D013644:Tartrates; C029768:tartaric acid
keywords: First hyperpolarizability; NBO; NLO; Z-scan; l-tartaric acid