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.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Kurban M,Sertbakan TR,Gündüz Bdoi
10.1007/s00894-020-04405-5subject
Has Abstractpub_date
2020-05-11 00:00:00pages
131issue
6eissn
1610-2940issn
0948-5023pii
10.1007/s00894-020-04405-5journal_volume
26pub_type
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