Synthesis, Crystal Structure, DFT Studies on Tetramethyl-(p-Tolyl)-Hexahydro-1H-Xanthene-1,8(2H)-Dione

Abstract

Tetramethyl-(p-tolyl)-hexahydro-1H-xanthene-1,8(2H)-dione (P-TX) was synthesized and characterized experimentally using X-ray diffraction, FT-IR, 1H, 13 C N.M.R. and UV-Vis spectra, and theoretically using DFT calculations. The most stable optimized structure was discovered utilizing the B3LYP/6-311++G(d,p) basis set, followed by FTIR and N.M.R. investigation. The researched chemical’s ideal structure corresponds to the findings of the X-ray analysis. TD-DFT analysis also shed more light on how the electronic transitions in the UV–Vis spectra were estimated. The Hirshfeld surface analyses were presented and discussed, as well as the energy framework calculations. Other topics included topological and Mulliken charge distribution studies. The vibrational assignments were completed using individual vibrational modes, then compared to experimental data. The docking studies were utilized to investigate the interactions of the ligand (P-TX) with specific protein targets, suggesting that P-TX could be employed as a potential cytotoxic and antibacterial agent. P-TX may be considered a potential medicinal molecule due to the current research. The experimental and theoretical results were highly similar in geometric and spectroscopic characteristics.