Physico chemical properties of l-asparagine l-tartaric acid single crystals: A new nonlinear optical material

• Published in: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Vol. 118; pp. 172 - 176
• Main Authors: Shkir, Mohd, Abbas, Haider
• Format: Journal Article
• Language: English
• Published: England Elsevier B.V 24-01-2014
• Subjects: Asparagine - chemistry; Crystal growth; Crystallization; Density functional theory; Molecular Conformation; Nonlinear Dynamics; Optical Phenomena; Optical properties; Optical spectroscopy; Spectrophotometry, Ultraviolet; Spectroscopy, Near-Infrared; Tartrates - chemistry; Thermodynamics; X-Ray Diffraction; Crystal growth; Density functional theory; Optical spectroscopy; Optical properties
• ISSN: 1386-1425; 1873-3557
• DOI: 10.1016/j.saa.2013.08.086

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•LALTA single crystals were grown by slow cooling technique.•Structural analysis was carried out.•High optical transparency was observed in the crystal.•Optical band gap was calculated and found to be 5.57eV.•Theoretical study was performed on LALTA crystal.
l-asparagine l-tartaric acid single crystals of size 14mm×12mm×5mm were grown. The morphology was recorded during its live growth process using inverted microscope. Structural confirmation of grown crystals was done by powder X-ray diffraction. The grown crystals are optically transparent. The Highest occupied molecular orbital and lowest unoccupied molecular orbital energy gap was obtained using the RHF/6-31G(d,p) and B3LYP/6-31G(d,p) level of theoretical calculations. The dipole moment calculated by RHF is 5.1716 D and by B3LYP is 2.8302 D. The calculated gas phase polarizability is 16.63791Å3.