Spectroscopic (FTIR and UV), quantum chemical, antifungal and antioxidant investigations of (E)-7-(4-(trifluoromethyl) benzylidene)- 1,2,6,7-tetrahydro-8H-indeno [5,4-b] furan-8-one: A combined experimental and theoretical study

Abstract

In the current study, we report the antifungal, antioxidant, and computational study of (E)-7-(4- (trifluoromethyl) benzylidene)-1,2,6,7-tetrahydro-811-indeno [5,4-b] furan-8-one (FMBIF). The structure of the FMBIF was confirmed using spectroscopic techniques such as UV-Vis, FT-IR, ¹H NMR, ¹³C NMR, and HRMS. Antifungal activity of the FMBIF was evaluated against four fungal strains namely Rhizopus oryzae, Mucor mucido, Aspergillus niger, and Candida albicans. The FMBIF was found to exhibit a good spectrum of antifungal activity against all the tested fungal strains. Additionally, it was also revealed to show good antioxidant potential. The Gaussian-03 package was used to perform the density functional theory (DFT) calculations. The structural, chemical, UV-Vis, and vibrational characteristics were evaluated using the DFT/B3LYP approach with a 6-311++G(d,p) basis set. Using optimized molecular structure, the absorption wavelength, excitation energy, force strength, and electronic transitions were calculated using the TD-DFT method with the CAM-B3LYP functional and 6-311++G(d,p) basis set. Mulliken atomic charges and molecular electrostatic potential surfaces are explored to investigate the electron density distribution in the titled compound. The DFT investigation's spectroscopic results were in good concurrence with experimental data.