Meena, K. and Muthu, K. and Meenatchi, V. and Rajasekar, M. and Bhagavannarayana, G. and Meenakshisundaram, SP. (2014) Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 124. pp. 663-669. ISSN 1386-1425

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Abstract

Transparent optical quality single crystals of imidazolium L-tartrate (IMLT) were grown by conventional slow evaporation solution growth technique. Crystal structure of the as-grown IMLT was determined by single crystal X-ray diffraction analysis. Thermal analysis reveals the purity of the crystal and the sample is stable up to the melting point. Good transmittance in the visible region is observed and the band gap energy is estimated using diffuse reflectance data by the application of Kubelka-Munk algorithm. The powder X-ray diffraction study reveals the crystallinity of the as-grown crystal and it is compared with that of the experimental one. An additional peak in high resolution X-ray diffraction (HRXRD) indicates the presence of an internal structural low angle boundary. Second harmonic generation (SHG) activity of IMLT is significant as estimated by Kurtz and Perry powder technique. HOMO-LUMO energies and first-order molecular hyperpolarizability of IMLT have been evaluated using density functional theory (DFT) employing B3LYP functional and 6-31G(d,p) basis set. The optimized geometry closely resembles the ORTEP. The vibrational patterns present in the molecule are confirmed by FT-IR coinciding with theoretical patterns.

Item Type:	Article
Additional Information:	Copyright for this article belongs to M/S Elsevier.
Uncontrolled Keywords:	Nonlinear optics Crystal growth HRXRD Optical materials Thermal studies
Subjects:	Biochemistry & Molecular Biology Chemistry Physics Spectroscopy
Divisions:	UNSPECIFIED
Depositing User:	Dr. Rajpal Walke
Date Deposited:	05 Oct 2015 11:44
Last Modified:	05 Oct 2015 11:44
URI:	http://npl.csircentral.net/id/eprint/1321

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