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

The present article encloses synthesis and characterizations of 3-(2-hydroxy-3-methoxy-phenyl) 1 (3- nitro-pheny1)-propenoneby several experimental techniques such as FT-IR, FT-Raman, NMR and UVVis 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 (H-1 and C-13) 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). (C) 2022 Elsevier B.V. All rights reserved.

Automated summary

The present article presents the synthesis and characterizations of 3-(2-hydroxy-3-methoxy-phenyl) 1 (3-nitro-pheny1)-propenone using experimental techniques and computational methods. The comparison between experimental and theoretical data confirms the accuracy of the computational results and provides a better understanding of the experimental spectra. In addition, the properties of the molecule, including NMR analysis and molecular docking studies, are investigated.