Comparative DFT Computational Studies with Experimental Investigations for Novel Synthesized Fluorescent Pyrazoline Derivatives
| Autor: | Adel S. Girgis, Mohamed A. Mohamed, Altaf H. Basta, Ahmad S. Salim, Houssni El-Saied, Ahmad H. Bedair |
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| Rok vydání: | 2018 |
| Předmět: |
Sociology and Political Science
010405 organic chemistry Chemistry Band gap Clinical Biochemistry Quantum yield 010402 general chemistry 01 natural sciences Biochemistry Spectral line 0104 chemical sciences Clinical Psychology Dipole Physical chemistry Density functional theory Emission spectrum Spectroscopy Law HOMO/LUMO Social Sciences (miscellaneous) |
| Zdroj: | Journal of Fluorescence. 28:913-931 |
| ISSN: | 1573-4994 1053-0509 |
| Popis: | A novel series of pyrazoline derivatives were synthesized and their spectral properties were characterized via FT-IR, 1H, and 13C NMR. The electronic transitions and fluorescence properties were tracked via UV-Vis and emission spectrometry. The density functional theory (DFT) calculations have been also computed to get spot onto the geometry, electronic transitions and spectroscopic properties theoretically that has been compared with the encountered experimental ones. Moreover, the dipole moment, optimized energy, HOMO - LUMO energies and band gaps were calculated for novel candidates pyrazoline derivatives with highly fluorescence quantum yield. |
| Databáze: | OpenAIRE |
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