Growth, crystal structure, spectral, optical and theoretical studies on L-Alanine oxalate crystals

  K. Deepa,  S. Senthil,  J. Madhavan

Transparent optical quality single crystals of L-alanine oxalate (LAO) were grown by slow solvent evaporation technique. Crystal structure of the as-grown L-alanine oxalate (LAO) was determined by single crystal X-ray diffraction analysis. The powder X-ray diffraction study reveals the crystallinity of the as-grown crystal and it is compared with that of the experimental one. The functional groups are identified by Fourier transform infrared spectral analysis and compared with theoretical spectrum. The crystal is stable up to the melting point and the mechanistic behavior is ascertained by microhardness studies. Second harmonic generation (SHG) activity of L-alanine oxalate (LAO) is significant as estimated by Kurtz and Perry powder technique. HOMO–LUMO energies and first order molecular hyper polarizability of L-alanine oxalate (LAO) have been evaluated using density functional theory (DFT) employing B3LYP functional and 6-31G (d,p) basis set. Optical absorption behavior of the grown crystal was examined by recording the optical spectrum and band gap energy was also estimated.

Keywords- Single crystal XRD, FTIR, DFT, Microhardness

Unique Identification Number - IJEDR1701069
Page Number(s) - 441-452
Pubished in - Volume 5 | Issue 1 | March 2017
DOI (Digital Object Identifier) -   
Publisher - IJEDR (ISSN - 2321-9939)

  K. Deepa,  S. Senthil,  J. Madhavan,   "Growth, crystal structure, spectral, optical and theoretical studies on L-Alanine oxalate crystals", International Journal of Engineering Development and Research (IJEDR), ISSN:2321-9939, Volume.5, Issue 1, pp.441-452, March 2017, Available at :http://www.ijedr.org/papers/IJEDR1701069.pdf