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
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.