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This work is devoted to explore the properties of the 1-iodo-2, 6-dimethoxybenzene (IDMB) molecule. The detailed density functional theory (DFT) calculation using Gaussian-03 program and vibrational spectroscopic characterization is done to investigate molecular properties. The structural parameters of IDMB in the ground state is evaluated on the basis of comparison of relativistic effect using Stuttgart-Dresden (SDD) pseudo potential basis set with split-valence 3–21 basis set. The normal mode analysis and potential energy distribution calculation of each mode of calculated vibrational frequencies from both methods is done. The relativistic effect on the calculation of vibrational frequencies is also evaluated by the comparison with the experimental infrared (IR) and Raman spectra. Using the Becke three parameters, Lee–Yang–Parr method with SDD pseudopotential (B3LYP/SDD) and split-valence (B3LYP/3–21) basis sets, the DFT calculations are also used to calculate thermodynamic parameters, natural bond orbital (NBO) analysis, non-linear optical (NLO) properties, molecular electrostatic potential (MEP), and reduced density gradient (RDG) analysis. The molecule IDMB has undergone a molecular docking study to examine its bioactive properties and potential medicinal uses.

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Experimental Raman, IR, and DFT Predictions: Structural Parameters, Potential Mapping, NBO, Reduced Density Gradient (RDG) and Molecular Docking of 1-Iodo-2, 6-dimethoxybenzene

  • 会议论文

  • 发表日期：

    2025年

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  • Ravish Kumar Uppadhayay,
  • Deepa Teotia,
  • Ashish Kumar,
  • Ummer Bashir Khoja,
  • Ajeet Singh,
  • Kunwar Vikram,
  • Jayant Teotia

摘要

This work is devoted to explore the properties of the 1-iodo-2, 6-dimethoxybenzene (IDMB) molecule. The detailed density functional theory (DFT) calculation using Gaussian-03 program and vibrational spectroscopic characterization is done to investigate molecular properties. The structural parameters of IDMB in the ground state is evaluated on the basis of comparison of relativistic effect using Stuttgart-Dresden (SDD) pseudo potential basis set with split-valence 3–21 basis set. The normal mode analysis and potential energy distribution calculation of each mode of calculated vibrational frequencies from both methods is done. The relativistic effect on the calculation of vibrational frequencies is also evaluated by the comparison with the experimental infrared (IR) and Raman spectra. Using the Becke three parameters, Lee–Yang–Parr method with SDD pseudopotential (B3LYP/SDD) and split-valence (B3LYP/3–21) basis sets, the DFT calculations are also used to calculate thermodynamic parameters, natural bond orbital (NBO) analysis, non-linear optical (NLO) properties, molecular electrostatic potential (MEP), and reduced density gradient (RDG) analysis. The molecule IDMB has undergone a molecular docking study to examine its bioactive properties and potential medicinal uses.