title: Physico chemical properties of L-asparagine L-tartaric acid single crystals: a new nonlinear optical material.
abstract: L-asparagine L-tartaric acid single crystals of size 14 mm×12 mm×5 mm 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 16.63791Å(3).
authors.affiliation: Crystal Growth Lab, Departamento de Física de Materiales, Universidad Autónoma de Madrid, Madrid 28049, Spain; Department of Physics, ARSD College, University of Delhi, New Delhi 110 021, India. Electronic address: shkirphysics@gmail.com.
authors.forename: Mohd
authors.initials: M
authors.lastname: Shkir
authors.forename: Haider
authors.initials: H
authors.lastname: Abbas
mesh_terms: D001216:Asparagine / Q000737:chemistry*; D003460:Crystallization; D008968:Molecular Conformation; D017711:Nonlinear Dynamics; D055620:Optical Phenomena; D013056:Spectrophotometry, Ultraviolet; D019265:Spectroscopy, Near-Infrared; D013644:Tartrates / Q000737:chemistry*; D013816:Thermodynamics; D014961:X-Ray Diffraction
chemical_list: D013644:Tartrates; D001216:Asparagine
keywords: Crystal growth; Density functional theory; Optical properties; Optical spectroscopy