Back to Search
Start Over
Experimental and theoretical investigations of Ethyltriphenylphosphonium bromide dihydrate crystal for optical applications
- Source :
- Results in Optics, Vol 9, Iss , Pp 100313- (2022)
- Publication Year :
- 2022
- Publisher :
- Elsevier, 2022.
-
Abstract
- 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.
- Subjects :
- Crystal growth
Single crystal XRD
NLO study
Polarizability
Optics. Light
QC350-467
Subjects
Details
- Language :
- English
- ISSN :
- 26669501
- Volume :
- 9
- Issue :
- 100313-
- Database :
- Directory of Open Access Journals
- Journal :
- Results in Optics
- Publication Type :
- Academic Journal
- Accession number :
- edsdoj.8b827eb76c49de9237aab3afd56e11
- Document Type :
- article
- Full Text :
- https://doi.org/10.1016/j.rio.2022.100313