New pyrene and fluorene-based π-conjugated Schiff bases: Theoretical and experimental investigation of optical properties
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Abstract
The new Schiff bases with D-π-A system were synthesized from the reaction of polycyclic aldehydes and substituted benzothiazoles. The structure of the synthesized Schiff bases (7a and 9a) was determined by FT-IR, 1H NMR, 13C NMR, ESI-Mass and elemental analyses. The optical properties of the new compounds were investigated and the optical band gaps (Eg) were calculated by the Tauc method using the UV-Vis absorption spectra. Density Functional Theory (DFT/B3LYP/6-31 G (d, p)) calculations were conducted to get more insight on the structural and electronic properties of novel Schiff bases. The optimized molecular geometry, UV-Vis spectroscopic parameters and HOMO-LUMO energies were examined and the calculated results were compared with experimental data.
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Authors retain copyright and grant the journal right of first publication with the work simultaneously licensed under a Creative Commons Attribution license 4.0 that allows others to share the work with an acknowledgement of the work's authorship and initial publication in this journal.
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Eskişehir Osmangazi Üniversitesi
Grant numbers 202019059
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