Amudha, G. and Santhakumari, R. and Chandrika, D. and Mugeshini, S. and Rajeswari, N. and Sagadevan, Suresh (2022) Synthesis, growth, DFT, and HOMO-LUMO studies on pyrazolemethoxy benzaldehyde single crystals. Chinese Journal of Physics, 76. pp. 44-58. ISSN 0577-9073, DOI https://doi.org/10.1016/j.cjph.2021.10.038.
Full text not available from this repository.Abstract
Pyrazolemethoxy benzaldehyde (PMB) was synthesized and crystals were grown by slow evaporation solution growth method. PMB was crystallized in a monoclinic crystal system with a centrosymmetric C2/c space group, according to single-crystal X-ray diffraction analysis. The crystalline planes were identified using powder X-ray diffraction analysis. FTIR -FT-Raman spectroscopic techniques were performed to determine the vibrational modes of functional groups for the grown crystal. UV-visible spectral analysis and photoluminescence studies were taken to investigate the linear optical properties of the grown crystal. Thermogravimetric and differential thermal analysis (TG/DTA) were used to determine the thermal stability of the PMB crystal. In addition to this density functional theory (DFT) calculations such as frontier molecular orbital's (FMOs), global chemical reactivity parameters, hyperpolarizability, natural bond orbital (NBO) analysis, Mullikan atomic charge distribution, and molecular electrostatic potential map analysis were carried out in gaseous phase using B3LYP/6-311G* basis set.
| Item Type: | Article |
|---|---|
| Funders: | Tamil Nadu State Council for Higher Education [Grant No: 744/2017 A] |
| Uncontrolled Keywords: | Nonlinear optical crystal; Optical properties; DFT; HUMO-LUMO |
| Subjects: | Q Science > QC Physics |
| Divisions: | Deputy Vice Chancellor (Research & Innovation) Office > Nanotechnology & Catalysis Research Centre |
| Depositing User: | Ms. Juhaida Abd Rahim |
| Date Deposited: | 04 Sep 2023 07:33 |
| Last Modified: | 04 Sep 2023 07:33 |
| URI: | http://eprints.um.edu.my/id/eprint/43079 |
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