期刊
OPTICAL MATERIALS
卷 49, 期 -, 页码 158-170出版社
ELSEVIER
DOI: 10.1016/j.optmat.2015.09.014
关键词
Crystal structure; Crystal growth; Nonlinear optics; Z-scan; DFT calculations
资金
- Department of Science and Technology (DST), New Delhi, India [SR/S2/CMP-0028/2011]
The title compound, 2-amino-4-picolinium-nitrophenolate-nitrophenol (2A4PNN), has been synthesized and optical quality single crystals of 2A4PNN were grown by solution growth technique. The crystal structure was solved by single crystal X-ray diffraction method. The 2A4PNN molecule was found to possess intermolecular herringbone structure and to crystallize in orthorhombic crystal system with a non-centrosymmetric space group of Pna2(1) (Point group mm2). The functional groups of 2A4PNN were confirmed through FT-IR and Raman vibrational spectroscopic studies and NMR spectrum was recorded to study its molecular structure. The UV-Vis and photoluminescence spectra were recorded to explore its optical transmittance and emission properties respectively. The SHG efficiency and phasematchability were investigated through Kurtz and Perry powder technique using sieved/graded powders derived from polycrystals of 2A4PNN. The laser damage threshold studies of 2A4PNN single crystal were performed on (1 0 0) plane using a pulsed Nd:YAG laser (1064 nm). The third-order optical properties of 2A4PNN single crystal were measured by Z-scan technique. In addition, the quantum chemical studies were performed on the isolated 2A4PNN molecule using density functional theory (DFT) calculations at the B3LYP/6-311+ +G (d,p) basis set. (C) 2015 Elsevier B.V. All rights reserved.
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