Structural, optical, FT-IR and SHG studies of L-Isoleucine D-Valine: A spectroscopic and DFT approach
| Autor: | G. Govindharajan, A. Shiny Febena, S. Pari, S. Jeyaseelan |
|---|---|
| Rok vydání: | 2022 |
| Předmět: |
010302 applied physics
Diffraction Materials science Band gap Analytical chemistry 02 engineering and technology 021001 nanoscience & nanotechnology 01 natural sciences Evaporation (deposition) Crystal Polarizability 0103 physical sciences Density functional theory 0210 nano-technology Single crystal Monoclinic crystal system |
| Zdroj: | Materials Today: Proceedings. 50:2627-2631 |
| ISSN: | 2214-7853 |
| Popis: | Organic nonlinear optical single crystal of L-Isoleucine D-Valine (LIDV) with dimensions 3 X 3 X 4 mm3 was successfully grown by the slow evaporation solution growth technique (SEST). The structural analysis of the grown crystals has been analyzed by Powder X-ray diffraction which revealed that grown (LIDV) crystal belongs to monoclinic crystal system with P21 space group. The structure of LIDV is optimized using Density Functional Theory (DFT) method. The vibrational band assignments were performed at B3LYP/6-31G + (d, p) theory level. The theoretical IR frequencies are found to be in good agreement with the experimental IR frequencies. Nonlinear optical (NLO) behavior of LIDV is examined by the theoretically predicted values of first hyper polarizability. The cut-off wavelength and the optical band gap value of the grown crystal is found using Optical studies. The SHG efficiency of the grown material is found to be 2.5 times the reference material. |
| Databáze: | OpenAIRE |
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