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9-(4-hydroxyphenyl-tetramethyl-hexahydro-1H-xanthene-1,8(2H)-dione (OH-X) was synthesized and characterized experimentally using X-ray diffraction, FT-IR, 1H, 13 C NMR, and UV-Vis spectra, and theoretically using DFT calculations. To look at stability, different physicochemical properties have been compared. The most stable optimized structure was discovered using the B3LYP/6-311++G(d,p) basis set, followed by FTIR and NMR investigation. Further details on the estimation of the electronic transitions in the UV-Vis spectra were provided by TD-DFT analysis. The Hirshfeld surface analyses were presented and discussed, as well as the energy framework calculations. The estimated maximum wavelength (λ) absorbance and the band-gap energy of OH-X were computed for various solvents and compared to the outcomes of experiments. Investigations of chemical reactivity, MEP map, and surface area maps were also carried out. To show electron delocalization in the molecule, electron localization function (ELF) and the local orbital localizer (LOL) were used. Other topics included topological and Mulliken charge distribution studies. Utilizing certain vibrational modes, the vibrational assignments were accomplished and experimental data was compared. The docking studies were utilized to investigate the interactions of the ligand (OH-X) with certain protein targets, suggesting that OH-X could be employed as a potential cytotoxic and antibacterial agent. OH-X may be considered a potential medicinal molecule as a result of the current research. In terms of geometric and spectroscopic features, the findings from the experimental and theoretical were highly comparable.

Synthesis, X-Ray Diffraction, DFT and Hirshfeld Surface Studies of 9-(4-Hydroxyphenyl-Tetramethyl-Hexahydro-1H-Xanthene-1,8(2H)-Dione