The Fourier transform infrared (FT-IR) spectrum of N-hydroxyphthalimide has been recorded in the range of 4000-400 cm −1 , and the Fourier transform Raman (FT-Raman) spectrum of N-hydroxyphthalimide has been recorded in the range of 4000-50 cm −1 . With the hope of providing more and effective information on the fundamental vibrations, the Density Functional Theory (DFT)-Becke3-Lee-Yang-Parr (B3LYP) level with 6-31G * basis set has been employed in quantum chemical analysis, and normal coordinate analysis has been performed on N-hydroxyphthalimide by assuming C s symmetry. The computational wavenumbers are in good agreement with the observed results. The theoretical spectra obtained along with intensity data agree well with the observed spectra.

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Synthesis, X-ray crystallography, spectral analysis, and molecular docking analysis on (E)–2–(1–(4–fluorophenyl) ethylidene) hydrazine carbothioamide (EFEHC) are performed. Thiosemicarbazones are a class of small molecules used as anticancer therapeutics. The FT–IR and FT-Raman spectra of EFEHC have been recorded in 4000–400 and 4000–100 cm–1, respectively. The present communication deals with the quantum chemical calculations of energies, geometrical structure, and vibrational wavenumbers of EFEHC using the density functional (DFT/B3LYP) method with 6–31G (d, p) basis set. The conformational analysis gives the energy values based on the change in the position of atoms in the EFEHC molecule. Hirshfeld surface analysis (HSs) is used to discuss the evaluation of intermolecular interactions. Molecular docking analysis of the small molecule EFEHC with macromolecule HMG–CoA protein showed that this is a good molecule and is suitable for anti-cholesterol targets.