A combined experimental and DFT/TD-DFT studies on the electronic structure, structural and optical properties of quinoline derivatives
| Autor: | Bayram Gündüz, Mustafa Kurban, T. R. Sertbakan |
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| Přispěvatelé: | Fen Edebiyat Fakültesi, Mustafa Kurban / 0000-0002-7263-0234, Tevfik Raci Sertbakan / 0000-0001-7264-4399 |
| Jazyk: | angličtina |
| Rok vydání: | 2020 |
| Předmět: |
Materials science
Band gap Bandgap Optical parameters Electronic structure 010402 general chemistry Absorbance 01 natural sciences Molecular physics Optical conductivity Catalysis Quinoline derivatives Inorganic Chemistry chemistry.chemical_compound 0103 physical sciences Physical and Theoretical Chemistry 010304 chemical physics Organic Chemistry Quinoline 0104 chemical sciences Computer Science Applications Dipole Computational Theory and Mathematics chemistry Density functional theory TD-DFT Refractive index |
| Popis: | Kurban, Mustafa/0000-0002-7263-0234; Gunduz, Bayram/0000-0002-1447-7534 In this work, the structural, electronic, and optical features of quinoline derivatives were carried out by experiment and density functional theory (DFT). Our results show that a change in the substitution position of methyl group (CH3) gives rise to a decrease in the bandgap of quinoline derivatives from 2.75 to 2.50 eV for 2-Chloro-5,7-dimethylquinoline-3-carboxaldehyde (C7DMQCA) and 2-Chloro-5,7-dimethylquinoline-3-carboxaldehyde (C8DMQCA), respectively. From dipole moment, the C7DMQCA has stronger intermolecular interaction which is comparable with the bandgap energies. The absorbance maxima are found between 313 nm (3.96 eV) and 365 nm (3.39 eV) for C7DMQCA and C8DMQCA. The refractive index and optical conductivity of the C7DMQCA are found to be higher than that of the C8DMQCA. Besides, the transmittance, angle of incidence and refraction, and (alpha h & thetasym;)(2)curves were investigated in detail. Theoretical predictions are also compatible with experimental findings. The study shows the C7DMQCA has desirable properties such as lower optical bandgap, higher refractive index, and optical conductivity than the C8DMQCA. |
| Databáze: | OpenAIRE |
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