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A combined experimental and DFT/TD-DFT studies on the electronic structure, structural and optical properties of quinoline derivatives

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Abstract

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 (αhϑ)2curves 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.

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Acknowledgments

The numerical calculations were also partially performed at TUBITAK ULAKBIM, High Performance and Grid Computing Centre (TRUBA resources), Turkey.

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Authors and Affiliations

  1. Department of Electronics and Automation, Kırşehir Ahi Evran University, 40100, Kırşehir, Turkey

    Mustafa Kurban

  2. Department of Physics, Kırşehir Ahi Evran University, 40100, Kırşehir, Turkey

    Tevfik Raci Sertbakan

  3. Department of Science Education, Muş Alparslan University, 49250, Muş, Turkey

    Bayram Gündüz

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  1. Mustafa Kurban
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  2. Tevfik Raci Sertbakan
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  3. Bayram Gündüz
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Correspondence to Mustafa Kurban.

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Kurban, M., Sertbakan, T.R. & Gündüz, B. A combined experimental and DFT/TD-DFT studies on the electronic structure, structural and optical properties of quinoline derivatives. J Mol Model 26, 131 (2020). https://doi.org/10.1007/s00894-020-04405-5

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  • DOI: https://doi.org/10.1007/s00894-020-04405-5

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