Synthesis, spectroscopic (FT-IR, FT-Raman, NMR), reactivity (ELF, LOL and Fukui) and docking studies on 3-(2‑hydroxy-3‑methoxy-phenyl)-1-(3-nitro-phenyl)-propenone by experimental and DFT methods

•Combined experimental and theoretical study on molecular and vibrational structure was carried out for 3H3NP.•1H and 13C NMR chemical shifts of the molecule were analysed.•Molecular docking studies conducted.•ELF and LOL analysis have been carried out. The present article encloses synthesis and characterizations of 3-(2‑hydroxy-3‑methoxy-phenyl)-1-(3-nitro-phenyl)-propenoneby several experimental techniques such as FT-IR, FT-Raman, NMR and UV-Vis spectral method. The similar techniques are also investigated by computational method using Gaussian softwarewith DFT/ B3LYP/6–311++G (d,p) basis set. Primarily the geometrical parameters obtained by DFT are compared with the related experimental parameters. The experimental FT-IR and FT-Raman spectra of the title molecule are acquired in the span of 4000–400 cm−1 and 4000–50 cm−1 respectively. The complete vibrational analysis of the title molecule is conducted and the assignments concerned to the observed bands are mentioned with the support of potential energy distribution (PED). The comparison between experimental and theoretical vibrational spectra gives a precise knowledgeof the fundamental vibrational modes and leads to a better interpretation of the experimental Raman and infrared spectra. The theoretical NMR (1H and 13C) analysis is conducted by GIAO method for its structural characterization and compared with experimental chemical shifts. In addition to these studies other analyses such as NLO, FMO, MEP, ELF and LOL have been performed to understand the nature of the molecule. Molecular docking studies carried out to understand more common targeted proteins associated with severe acute respiratory syndrome corona virus (SARS-CoV). Graphical Abstract [Display omitted] .