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Synthesis, Crystal Growth, Physio-chemical Characterization and Quantum Chemical Calculations of NLO Active Metal-Organic Crystal: Dibromo (4-Hydroxy-L-Proline) Cadmium (II) for Nonlinear Optical Applications

Abstract

Single crystals of dibromo (4-hydroxy L-proline) cadmium (II) [DB4HPC], a new metal-organic with non-centrosymmetric space group have been synthesized by slow evaporation solution method. The DB4HPC crystals of size 10 x 5 x 3 mm were obtained. Initially, the solubility study was carried out in the deionized water. The crystal structure of the compound was ascertained by a single crystal X-ray diffractometer. The results reveal that the grown crystal belongs to the monoclinic crystal system with space group P21. EDS measurement was carried out to confirm its elemental traces. The molecular structure of the compound and its vibrational behavior were analyzed by NMR and FT-IR spectral studies respectively. UV-Vis-NIR study signifies that DB4HPC has a wide transmission window [60%] in the entire visible region. The optical band of the crystal was estimated using Tauc’s plot as 4.82 eV. The thermal stability of the compound was measured by thermogravimetry analysis (TGA) and differential thermal analysis (DTA) respectively. Growth pattern and surface features have been analyzed by chemical etching studies. Mechanical stability of the compound was identified by Vickers microhardness measurements. The nonlinear optical property of the crystal was confirmed by Kurtz and Perry technique and was found to be 2.5 times of pure KDP. The first-order molecular hyperpolarizabilities (β0), dipole moment (μ), polarizability (α) of the present molecule are evaluated using Density Functional Theory (DFT) employing B3LYP functional, LanL2DZ as the basis set with the help of Gaussian 09W. The optimized geometry closely resembles the ORTEP. The frontier orbital HOMO-LUMO gab has been determined to understand the chemical reactivity and kinetic stability of the title compound. The values of various global chemical molecular reactivity descriptors like chemical hardness (h) have been calculated. The all results manifest that metal-organic crystal DB4HPC is promising for NLO applications.

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Publication details

The article was received on 25 May 2018, accepted on 20 Aug 2018 and first published on 04 Sep 2018


Article type: Paper
DOI: 10.1039/C8NJ02548G
Citation: New J. Chem., 2018, Accepted Manuscript
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    Synthesis, Crystal Growth, Physio-chemical Characterization and Quantum Chemical Calculations of NLO Active Metal-Organic Crystal: Dibromo (4-Hydroxy-L-Proline) Cadmium (II) for Nonlinear Optical Applications

    B. Kittusamy, S. Moorthy Babu, J. R, S. Athimoolam and R. Perumalsamy, New J. Chem., 2018, Accepted Manuscript , DOI: 10.1039/C8NJ02548G

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