Investigation of the Effect of Substituents on Electronic and Charge Transport Properties of Benzothiazole Derivatives.

ABSTRACT: A series of new benzothiazole-derived donor-acceptor-based compounds (Comp1-4) were synthesized and characterized with the objective of tuning their multifunctional properties, i.e., charge transport, electronic, and optical. All the proposed structural formulations (Comp1-4) 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 solven

SUBMITTER: Irfan A 

PROVIDER: S-EPMC9781107 | biostudies-literature | 2022 Dec

REPOSITORIES: biostudies-literature