Shetty, T. Chandra Shekhara and Chidan Kumar, C. S. and Patel, K. N. Gagan and Chia, Tze Shyang and Dharmaprakash, S. M. and Ramasami, P. and Umar, Yunusa and Chandraju, S. and Quah, Ching Kheng (2017) Optical nonlinearity of D-A-π-D and D-A-π-A type of new chalcones for potential applications in optical limiting and density functional theory studies. Journal of Molecular Structure, 1143. 306 - 317. ISSN 0022-2860
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Two new chalcones namely, (2E)-1-(3-fluoro-4-methoxyphenyl)-3-(4-methoxyphenyl) prop-2-en-1-one and (2E)-3-(4-chlorophenyl)-1-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one were synthesized and grown as single crystals by slow evaporation technique in methanol. The FTIR spectrum recorded confirms the presence of functional groups in these materials. The molecular conformation of the compounds was achieved by single crystal X-ray diffraction studies. The thermal stability of the crystals was determined from TGA/DSC curve. The third order optical nonlinearity of the chalcone compounds in DMF solution has been carried out using an Nd:YAG laser at 532 nm as the source of excitation. The nonlinear optical response was characterized by measuring the intensity dependent refractive index n2 of the medium using Z-scan technique. It is seen that the molecules exhibit a negative (defocusing) nonlinearity and large nonlinear refractive index of the order of −1.8 × 10−11 esu. The third-order nonlinearity of the studied chalcones is dominated by nonlinear refraction, which leads to strong optical limiting of laser. The result reveals that these two new chalcone molecules would be a promising material for optical limiting applications. In addition, the optimized molecular geometry, vibrational frequencies in gas, and the Molecular Electrostatic Potential (MEP) surface parameters of the two molecules were calculated using DFT/B3LYP method with 6–311++G(d,p) basis set in ground state. All the theoretical calculations were found in good agreement with experimental data.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | Z-scan, Chalcone, Crystal, Nonlinear optical (NLO), Optical limiting, Density functional theory (DFT) |
| Subjects: | C Chemical Science > Chemistry |
| Depositing User: | C Swapna Library Assistant |
| Date Deposited: | 01 Jul 2019 06:06 |
| Last Modified: | 01 Jul 2019 06:06 |
| URI: | http://eprints.uni-mysore.ac.in/id/eprint/4186 |
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