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<p>In the present work, computational and experimental work were carried out to explore the spectroscopic properties of indole derivative namely, Ethyl-5chloro-3-phenyl-1&#xa0;h-indol-2carboxylate [5-CPIC] for optoelectronics applications. Redshift with increasing solvent polarity was observed indicating π → π* transition due to intramolecular charge transfer interactions. The theoretical ground and excited state dipole moments were calculated using Gaussian 16W software with basis set B3LYP/6–31 + G (d, p). The dipole moments of the derivative in-ground and excited state were determined experimentally. The excited state dipole moment is higher than the ground state, showing that excited state is more polar in nature. Specific and non-specific solute and solvent interactions were analysed using Kamlet and Catalan parameters. HOMO–LUMO energies of the molecule are determined using DFT. Chemical hardness, chemical softness and ionization potential are determined on basis of global descriptors. Molecular electrostatic potential maps are used to analyse electrophilic and nucleophilic sites. Further, Polarizability and hyperpolarizability were used to calculate Non-linear optical (NLO) properties. Natural bond orbital (NBO) analysis shows proton transfer chosen in the donor–acceptor and demonstrate high energy equilibrium for the molecule. To observe biophysical properties of the molecule, molecular docking studies performed with Cyclooxygenase-2(PDB ID-Cox-2). The physicochemical characteristics like drug-likeness and bioactivity scores of the molecule were calculated. The spectroscopic properties of the molecule studies suggest their potential use as an auspicious contender for organic light-emitting diode solar cells and sensor applications.</p>

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Synthesis, Spectroscopic, DFT Calculation and Molecular Docking Studies of Indole Derivative

  • 期刊论文

  • 发表日期：

    2025年4月14日

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  • Sulochana Devar,
  • Srinath More,
  • Omnath Patil,
  • Basavarajaiah S M,
  • Nagesh G Y,
  • S. M. Hanagodimath

摘要

In the present work, computational and experimental work were carried out to explore the spectroscopic properties of indole derivative namely, Ethyl-5chloro-3-phenyl-1 h-indol-2carboxylate [5-CPIC] for optoelectronics applications. Redshift with increasing solvent polarity was observed indicating π → π* transition due to intramolecular charge transfer interactions. The theoretical ground and excited state dipole moments were calculated using Gaussian 16W software with basis set B3LYP/6–31 + G (d, p). The dipole moments of the derivative in-ground and excited state were determined experimentally. The excited state dipole moment is higher than the ground state, showing that excited state is more polar in nature. Specific and non-specific solute and solvent interactions were analysed using Kamlet and Catalan parameters. HOMO–LUMO energies of the molecule are determined using DFT. Chemical hardness, chemical softness and ionization potential are determined on basis of global descriptors. Molecular electrostatic potential maps are used to analyse electrophilic and nucleophilic sites. Further, Polarizability and hyperpolarizability were used to calculate Non-linear optical (NLO) properties. Natural bond orbital (NBO) analysis shows proton transfer chosen in the donor–acceptor and demonstrate high energy equilibrium for the molecule. To observe biophysical properties of the molecule, molecular docking studies performed with Cyclooxygenase-2(PDB ID-Cox-2). The physicochemical characteristics like drug-likeness and bioactivity scores of the molecule were calculated. The spectroscopic properties of the molecule studies suggest their potential use as an auspicious contender for organic light-emitting diode solar cells and sensor applications.