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

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Year : 2025 | Volume : 16 | 02 | Page :
    By

    M. Raj kumar,

  • U. Rajapandiyan,

  • H. Manikandan,

  • B. Premalatha,

  • V. Rajathi,

  • J. Arikrishnan,

  1. Research Scholar, Department of Chemistry, Annamalai University, Annamalainagar, Tamil Nadu, India
  2. Research Scholar, Department of Chemistry, Annamalai University, Annamalainagar, Tamil Nadu, India
  3. Research Scholar, Department of Chemistry, Annamalai University, Annamalainagar, Tamil Nadu, India
  4. Research Scholar, PG & Research Department of Chemistry, Government Arts College, Chidambaram, Tamil Nadu, India
  5. Professor, Department of Zoology, Government Arts College, C Mutlur, Chidambaram, Tamil Nadu, India
  6. Assistant Professor, Department of Chemistry, Rajalakshmi Engineering College, Thandalam, Chennai, Tamil Nadu, India

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: : Isophorone, Single Crystal X-RD, Computational Studies, Anti-diabetic, Anti-inflammatory Antioxidant.

How to cite this article:
M. Raj kumar, U. Rajapandiyan, H. Manikandan, B. Premalatha, V. Rajathi, J. Arikrishnan. Synthesis, spectroscopic, crystal structure, Hirshfeld surface, computational, and biological investigations on Isophorone derivatives: 3-(3,4-dimethoxystyryl)-5,5-dimethylcyclohex-2-en-1-one. Journal of Modern Chemistry & Chemical Technology. 2025; 16(02):-.
How to cite this URL:
M. Raj kumar, U. Rajapandiyan, H. Manikandan, B. Premalatha, V. Rajathi, J. Arikrishnan. Synthesis, spectroscopic, crystal structure, Hirshfeld surface, computational, and biological investigations on Isophorone derivatives: 3-(3,4-dimethoxystyryl)-5,5-dimethylcyclohex-2-en-1-one. Journal of Modern Chemistry & Chemical Technology. 2025; 16(02):-. Available from: https://journals.stmjournals.com/jomcct/article=2025/view=228187


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Ahead of Print Subscription Review Article
Volume 16
02
Received 02/04/2025
Accepted 04/05/2025
Published 25/08/2025
Publication Time 145 Days
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