Solvent-Dependent Spectral Properties in Diverse Solvents, Light Harvesting and Antiviral Properties of Mono-Azo Dye (Direct Yellow-27): A Combined Experimental and Theoretical Study

Abstract

In this paper, we have discussed for the first time a detailed electronic absorption study of the mono-azo dye Direct Yellow 27 [C[Formula: see text]H[Formula: see text]N4Na2O9S3] (DY-27) with five different homogeneous media by applying experimental and theoretical techniques along with some new characteristics of DY-27 in the field of solar cells as well as antiviral activities. A clear absorption band in the UV-visible region was observed, although the absorption maxima lie in the visible region. The electronic absorption transitions observed in our study were fully spin and symmetry allowed transitions with [Formula: see text]–[Formula: see text] character. Time-dependent density functional theory (TD-DFT) analysis has been done for understanding the electronic and the charge transfer performance. Moreover, the impacts of polar protic and polar aprotic solvents in the structural variation of DY-27 have been reported here. Further, applications of the dye in the field of solar cell, as well as antiviral activity, were performed using molecular modeling approaches. The dye exhibited a D–[Formula: see text]–A–A structure with a high light-harvesting efficiency (LHE) and good injection efficiency acts as an effective dye sensitized solar cell (DSSC). Molecular docking studies of the dye DY-27 performed with M-protease of the different corona viruses, MERS, SARS-CoV-1 and SARS-CoV-2 indicated comparable binding energies with the controlled inhibitors and best interactions are observed for the SARS-CoV-1.