Structural, thermal, spectroscopic, electronic and biological activity properties of coumarin-153 dyes for DSSCs: A DFT benchmark study

Abstract

The structural, thermal, spectroscopic, electronic and biological activity properties of the Coumarin-153 molecule report herein a joint experimental and theoretical investigation. Fourier Transform Infrared (FT-IR), Nuclear Magnetic Resonance (NMR) and Ultra Violet (UV) spectroscopy are used to probe the spectroscopic properties of the Coumarin-153 molecule. Theoretical vibrational, NMR and UV–Vis spectroscopic, structural and some electronic properties of Coumarin-153 molecule were estimated by Density Functional Theory (DFT). In the DFT calculations, the B3LYP functional with 6–311G(d,p) basis sets were applied to carry out the quantum mechanical calculations. Some features just mentioned were visualized. In addition, Coumarin-153 molecule was also evaluated for antibacterial and antifungal activities against pathogenic bacteria (Gram negative and Gram positive) and yeast.