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Journal of Modern Chemistry & Chemical Technology Review Article

Synthesis, spectroscopic, crystal structure, Hirshfeld surface, computational, and biological investigations on Isophorone derivatives: 3-(3,4-dimethoxystyryl)-5,5-dimethylcyclohex-2-en-1-one

  1. M. Raj Kumar Department of Chemistry, Annamalai University, Annamalainagar
  2. U. Rajapandiyan Department of Chemistry, Annamalai University, Annamalainagar
  3. H. Manikandan Department of Chemistry, Annamalai University, Annamalainagar
  4. B. Premalatha PG & Research Department of Chemistry, Government Arts College, Chidambaram
  5. V. Rajathi Department of Zoology, Government Arts College, C Mutlur, Chidambaram
  6. J. Arikrishnan Department of Chemistry, Rajalakshmi Engineering College, Thandalam, Chennai

Abstract

FT-IR, 1H NMR, and 13C NMR spectroscopy were among the spectroscopic methods used to synthesize and analyze 3-(3,4-dimethoxystyryl)-5,5-dimethylcyclohex-2-en-1-one, a new isophorone derivative. Single-crystal X-ray diffraction (SCXRD) was used to determine the crystal structure, which showed that the molecule crystallizes in a monoclinic system (space group P121/c1) with packing configurations and intermolecular interactions. To learn more about the non-covalent interactions influencing the crystal packing, Hirshfeld surface analysis was used. In order to analyse the electronic structure, molecular orbitals (HOMO-LUMO), RDG scatter diagram and scatter graph, Topological ELF, LOL parameters, and stability of the molecule, Density Functional Theory (DFT) calculations were carried out at B3LYP level 6-31G(d,p) basis set. Additionally, the synthetic compound's biological potential was assessed using its anti-inflammatory, antioxidant, and anti-diabetic properties, which showed encouraging action.

Keywords

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