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Effect of the positions of the methyl groups on the electronic structure, structural and optical properties of quinoline derivatives: A combined experimental and DFT/TD-DFT study
  • Mustafa Kurban,
  • Tevfik Sertbakan,
  • Bayram Gündüz
Mustafa Kurban
Ahi Evran Universitesi
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Tevfik Sertbakan
Ahi Evran Universitesi
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Bayram Gündüz
Muş Alparslan Üniversitesi
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Abstract

The electronic structures, structural and optical properties of quinoline derivatives were investigated by solution technique and quantum chemistry calculations. We firstly tested some functionals and basis sets to obtain reliable results with the measured ones. The HOMO, LUMO, HOMO/LUMO gap \left(E_g\right), IR and Raman intensity, DOS, dipole moments, total energies, lowest vibrational frequencies and RDFs and dipole moments were calculated. The E_gvalues of quinoline derivatives were found between 2.75 and 2.50 eV. The absorbance spectra and the optical energy gaps were predicted and compared with measured results. The absorbance maxima corresponding wavelengths with the lowest energy are found between 313 nm (3.96 eV) and 365 nm (3.39 eV). The refractive index, transmittance, optical conductivity, angle of incidence and refraction, and \left(\alpha h\vartheta\right)^2curves were also researched in detail.