biostudies-literatureIrfan AKing Abdulaziz City for Science and Technology8672https://www.ebi.ac.uk/biostudies/studies/S-EPMC9781107biostudies-literatureUnknown27(24)A series of new benzothiazole-derived donor-acceptor-based compounds (<b>Comp1-4</b>) were synthesized and characterized with the objective of tuning their multifunctional properties, i.e., charge transport, electronic, and optical. All the proposed structural formulations (<b>Comp1-4</b>) were commensurate using FTIR, ¹H NMR, ¹³C NMR, ESI-mass, UV-vis, and elemental analysis techniques. The effects of the electron-donating group (-CH₃) and electron-withdrawing group (-NO₂) on the optoelectronic and charge transfer properties were studied. The substituent effect on absorption was calculated at the TD-B3LYP/6-31+G** level in the gas and solvent phases. The effect of solvent polarity on the absorption spectra using various polar and nonpolar solvenMolecules (Basel, Switzerland)Investigation of the Effect of Substituents on Electronic and Charge Transport Properties of Benzothiazole Derivatives.PMC978110712-ADV2976-07-RIrfan ADubey MKalam AAl-Sehemi AGfalseInvestigation of the Effect of Substituents on Electronic and Charge Transport Properties of Benzothiazole Derivatives.A series of new benzothiazole-derived donor-acceptor-based compounds (<b>Comp1-4</b>) were synthesized and characterized with the objective of tuning their multifunctional properties, i.e., charge transport, electronic, and optical. All the proposed structural formulations (<b>Comp1-4</b>) were commensurate using FTIR, ¹H NMR, ¹³C NMR, ESI-mass, UV-vis, and elemental analysis techniques. The effects of the electron-donating group (-CH₃) and electron-withdrawing group (-NO₂) on the optoelectronic and charge transfer properties were studied. The substituent effect on absorption was calculated at the TD-B3LYP/6-31+G** level in the gas and solvent phases. The effect of solvent polarity on the absorption spectra using various polar and nonpolar solven2022-01-01T00:00:00Z2022 Dec2025-04-18T15:59:53.443Z2025-04-07T02:58:40.954ZS-EPMC97811073655780710.3390/molecules27248672