{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Irfan A"],"funding":["King Abdulaziz City for Science and Technology"],"pagination":["8672"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC9781107"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["27(24)"],"pubmed_abstract":["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, <sup>1</sup>H NMR, <sup>13</sup>C NMR, ESI-mass, UV-vis, and elemental analysis techniques. The effects of the electron-donating group (-CH<sub>3</sub>) and electron-withdrawing group (-NO<sub>2</sub>) 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 solven"],"journal":["Molecules (Basel, Switzerland)"],"pubmed_title":["Investigation of the Effect of Substituents on Electronic and Charge Transport Properties of Benzothiazole Derivatives."],"pmcid":["PMC9781107"],"funding_grant_id":["12-ADV2976-07-R"],"pubmed_authors":["Irfan A","Dubey M","Kalam A","Al-Sehemi AG"],"additional_accession":[]},"is_claimable":false,"name":"Investigation of the Effect of Substituents on Electronic and Charge Transport Properties of Benzothiazole Derivatives.","description":"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, <sup>1</sup>H NMR, <sup>13</sup>C NMR, ESI-mass, UV-vis, and elemental analysis techniques. The effects of the electron-donating group (-CH<sub>3</sub>) and electron-withdrawing group (-NO<sub>2</sub>) 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 solven","dates":{"release":"2022-01-01T00:00:00Z","publication":"2022 Dec","modification":"2025-04-18T15:59:53.443Z","creation":"2025-04-07T02:58:40.954Z"},"accession":"S-EPMC9781107","cross_references":{"pubmed":["36557807"],"doi":["10.3390/molecules27248672"]}}