title: Growth, crystalline perfection, spectral, thermal and theoretical studies on imidazolium L-tartrate crystals.
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.
authors: Department of Chemistry, Annamalai University, Annamalainagar 608 002, India.
authors: K
authors: K
authors: Meena
authors: Department of Chemistry, Annamalai University, Annamalainagar 608 002, India.
authors: K
authors: K
authors: Muthu
authors: Department of Chemistry, Annamalai University, Annamalainagar 608 002, India.
authors: V
authors: V
authors: Meenatchi
authors: Department of Chemistry, Annamalai University, Annamalainagar 608 002, India.
authors: M
authors: M
authors: Rajasekar
authors: Materials Characterization Division, National Physical Laboratory, New Delhi 110 012, India.
authors: G
authors: G
authors: Bhagavannarayana
authors: Department of Chemistry, Annamalai University, Annamalainagar 608 002, India. Electronic address: aumats2009@gmail.com.
authors: S P
authors: SP
authors: Meenakshisundaram
mesh_terms: D003460:Crystallization; D004055:Differential Thermal Analysis; D004583:Electrons; D007093:Imidazoles / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D011208:Powders; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D013644:Tartrates / Q000737:chemistry*; D013696:Temperature; D013818:Thermogravimetry; D014961:X-Ray Diffraction
chemical_list: D007093:Imidazoles; D011208:Powders; D013644:Tartrates; C029899:imidazole; C029768:tartaric acid
keywords: Crystal growth; HRXRD; Nonlinear optics; Optical materials; Thermal studies