Single-crystal structural, spectroscopic, quantum chemical computational, and nonlinear optical studies on L-thioproline and L-thioprolinium picrate complex
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引用次数: 0
Abstract
Single crystals of the compounds L-thioproline (LTP) and L-thioprolinium picrate (LTPP) were grown by slow evaporation method. The compound LTP crystallized in the orthorhombic space group P212121 and LTPP in the monoclinic space group P21. The crystal structures of both compounds were precisely determined by single-crystal X-ray diffraction technique. The molecules of LTP exhibit zigzag (Z1) and straight (S2) head-to-tail hydrogen bonds that are characteristic feature observed in parent amino acids. The packing of LTPP molecules is significantly different from LTP as there are no direct hydrogen-bonded interactions between L-thioprolinium cations. The title compounds were characterized by FTIR to confirm the presence of functional groups. The UV–Vis spectra for both the compounds was also recorded. The optical energy band gap (Eg) of LTP and LTPP was found as 5.64 and 2.67 eV respectively, from Tauc’s plot. The fluorescence emission spectra were recorded and the compounds show significant emission in the visible region. Also, thermal stability of grown crystals was investigated by thermogravimetric and differential thermal analytical studies. The optimized molecular structure and vibrational modes were carried out by DFT/B3LYP method for LTPP compound. Second harmonic generation efficiency of LTPP was 1.32 times of KDP.
期刊介绍:
The Journal of Materials Science: Materials in Electronics is an established refereed companion to the Journal of Materials Science. It publishes papers on materials and their applications in modern electronics, covering the ground between fundamental science, such as semiconductor physics, and work concerned specifically with applications. It explores the growth and preparation of new materials, as well as their processing, fabrication, bonding and encapsulation, together with the reliability, failure analysis, quality assurance and characterization related to the whole range of applications in electronics. The Journal presents papers in newly developing fields such as low dimensional structures and devices, optoelectronics including III-V compounds, glasses and linear/non-linear crystal materials and lasers, high Tc superconductors, conducting polymers, thick film materials and new contact technologies, as well as the established electronics device and circuit materials.