Experimental and theoretical investigations of Ethyltriphenylphosphonium bromide dihydrate crystal for optical applications
The organic Ethyltriphenylphosphonium bromide dihydrate (ETPBD) single crystal is grown by slow evaporation method at room temperature. The unit cell parameters and crystal system were obtained by the single crystal X-ray diffraction technique. The optical parameters and absorption wavelength assess...
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| Format: | Article |
| Language: | English |
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Elsevier
2022-12-01
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| Series: | Results in Optics |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S266695012200102X |
| _version_ | 1811315478746890240 |
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| author | R. Sangeetha V. Charles Vincent S. Rajathi G. Bakiyaraj K. Kirubavathi K. Selvaraju |
| author_facet | R. Sangeetha V. Charles Vincent S. Rajathi G. Bakiyaraj K. Kirubavathi K. Selvaraju |
| author_sort | R. Sangeetha |
| collection | DOAJ |
| description | The organic Ethyltriphenylphosphonium bromide dihydrate (ETPBD) single crystal is grown by slow evaporation method at room temperature. The unit cell parameters and crystal system were obtained by the single crystal X-ray diffraction technique. The optical parameters and absorption wavelength assessment are made by UV–Visible spectroscopic technique. The second harmonic generated efficiency is evaluated by using the Kurtz-Perry technique. The polarizability value, charge distribution, HOMO-LUMO energy, natural bond orbital and thermodynamical properties of the ETPBD crystal are estimated from the quantum chemical calculation with the help of DFT. The intermolecular interaction of ETPBD crystal is also analyzed by Hirshfeld surface analysis. The various functional groups were analyzed by spectroscopic studies of FTIR and FTRAMAN by experimentally identified functional groups that were compared with theoretically computed values. |
| first_indexed | 2024-04-13T11:31:03Z |
| format | Article |
| id | doaj.art-aa8b827eb76c49de9237aab3afd56e11 |
| institution | Directory Open Access Journal |
| issn | 2666-9501 |
| language | English |
| last_indexed | 2024-04-13T11:31:03Z |
| publishDate | 2022-12-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Optics |
| spelling | doaj.art-aa8b827eb76c49de9237aab3afd56e112022-12-22T02:48:34ZengElsevierResults in Optics2666-95012022-12-019100313Experimental and theoretical investigations of Ethyltriphenylphosphonium bromide dihydrate crystal for optical applicationsR. Sangeetha0V. Charles Vincent1S. Rajathi2G. Bakiyaraj3K. Kirubavathi4K. Selvaraju5PG & Research Department of Physics, Government Arts College (Affiliated to Bharathidasan University), Ariyalur, 621713, IndiaPG & Research Department of Physics, Thanthai Hans Roever College (Autonomous), Perambalur, 621220, IndiaPG & Research Department of Physics, Thanthai Hans Roever College (Autonomous), Perambalur, 621220, IndiaDepartment of Physics and Nanotechnology, SRM Institute of Science and Technology (formerly known as SRM University), Kattankulathur, 603203, IndiaPG & Research Department of Physics, Government Arts College (Affiliated to Bharathidasan University), Ariyalur, 621713, India; Corresponding author.PG & Research Department of Physics, Government Arts College (Affiliated to Bharathidasan University), Ariyalur, 621713, IndiaThe organic Ethyltriphenylphosphonium bromide dihydrate (ETPBD) single crystal is grown by slow evaporation method at room temperature. The unit cell parameters and crystal system were obtained by the single crystal X-ray diffraction technique. The optical parameters and absorption wavelength assessment are made by UV–Visible spectroscopic technique. The second harmonic generated efficiency is evaluated by using the Kurtz-Perry technique. The polarizability value, charge distribution, HOMO-LUMO energy, natural bond orbital and thermodynamical properties of the ETPBD crystal are estimated from the quantum chemical calculation with the help of DFT. The intermolecular interaction of ETPBD crystal is also analyzed by Hirshfeld surface analysis. The various functional groups were analyzed by spectroscopic studies of FTIR and FTRAMAN by experimentally identified functional groups that were compared with theoretically computed values.http://www.sciencedirect.com/science/article/pii/S266695012200102XCrystal growthSingle crystal XRDNLO studyPolarizability |
| spellingShingle | R. Sangeetha V. Charles Vincent S. Rajathi G. Bakiyaraj K. Kirubavathi K. Selvaraju Experimental and theoretical investigations of Ethyltriphenylphosphonium bromide dihydrate crystal for optical applications Results in Optics Crystal growth Single crystal XRD NLO study Polarizability |
| title | Experimental and theoretical investigations of Ethyltriphenylphosphonium bromide dihydrate crystal for optical applications |
| title_full | Experimental and theoretical investigations of Ethyltriphenylphosphonium bromide dihydrate crystal for optical applications |
| title_fullStr | Experimental and theoretical investigations of Ethyltriphenylphosphonium bromide dihydrate crystal for optical applications |
| title_full_unstemmed | Experimental and theoretical investigations of Ethyltriphenylphosphonium bromide dihydrate crystal for optical applications |
| title_short | Experimental and theoretical investigations of Ethyltriphenylphosphonium bromide dihydrate crystal for optical applications |
| title_sort | experimental and theoretical investigations of ethyltriphenylphosphonium bromide dihydrate crystal for optical applications |
| topic | Crystal growth Single crystal XRD NLO study Polarizability |
| url | http://www.sciencedirect.com/science/article/pii/S266695012200102X |
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