Optical, non-linear optical and electronic properties of 1,3,4-oxadiazole derivative: a combined experimental and theoretical study
Yazarlar (1)
Prof. Dr. Emine BABUR ŞAŞ
Kırşehir Ahi Evran Üniversitesi, Türkiye
| Makale Türü |
Özgün Makale
(SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale)
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| Dergi Adı | Journal of Materials Science Materials in Electronics (Q2) | ||
| Dergi ISSN | 0957-4522 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | Türkçe | Basım Tarihi | 07-2025 |
| Cilt / Sayı / Sayfa | 36 / 20 / – | DOI | 10.1007/s10854-025-15214-y |
| Makale Linki | https://doi.org/10.1007/s10854-025-15214-y | ||
| Özet |
| We investigated the electronic and optical properties of an organic material, 2-(4-bromophenyl)-5-phenyl-1,3,4-oxadiazole (BP-OXA), combining experimental measurements and theoretical calculations. FT-IR and FT-Raman spectra were recorded in the solid phase. The NMR chemical shifts (1H and 13C) were recorded in chloroform solution. The 1H and 13C NMR spectra were computed by using the gauge-invariant atomic orbital (GIAO) method, showing good agreement with the experimental ones. PL studies were utilized to investigate the light-emitting properties of BP-OXA. UV–Vis spectra were recorded in dichloromethane (DCM) at different concentrations, showing strong absorption peaks in the near-UV region (200–400 nm). In the study, we calculated the HOMO–LUMO energy gaps, UV spectra, and optical parameters of the molecule using B3LYP and CAM-B3LYP functional methods and evaluated their compatibility with experimental data. The experimental optical band gap (E |
| Anahtar Kelimeler |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| SCOPUS | 2 |
| Google Scholar | 1 |