Abstract
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•The vibrational assignments of the title compound were obtained using VEDA 4.•3D structure is elucidate using XRD and confirmed by DFT calculations.•DFT calculations at B3LYP allow a better reproduction of the experimental data.•The molecular docking studies of the title compound may exhibit antibacterial activity.
In this study, the optimized molecular structure, Hirshfeld surface analysis, vibrational frequencies and corresponding vibrational modes of a potential bioactive agent namely; 1-(adamantan-1-yl)-3-(4-fluorophenyl)thiourea were studied experimentally and theoretically. The theoretical calculations of the title compound were carried out using the density functional theory (DFT/B3LYP and DFT/M06-2X) quantum mechanical method with 6-311++G(d,p) basis set and Gaussian 09W program. The vibrational assignments of the title compound were obtained using VEDA 4 program by %10 precision with the help of potential energy distributions (PED). The experimental (FT-IR and Laser-Raman) spectra were recorded in solid phase at 4000–400 cm−1 (FT-IR) and 4000–100 cm−1 (Laser-Raman). Additionally, the experimental and theoretical 1H and 13C NMR chemical shifts in DMSO‑d6 and UV–Vis. Spectral analysis in DMF were studied theoretically and experimentally. The highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) analyses were performed. The molecular docking studies of the title compound revealed that it may exhibit antibacterial activity via inhibition of bacterial DNA gyrase PDB: 3U2D enzyme.