Synthesis, Spectroscopic, DFT Calculation and Molecular Docking Studies of Indole Derivative
Sulochana Devar1, Srinath More2, Omnath Patil2
1Department of PG Studies and Research in Physics, Gulbarga University, Kalaburagi, 585 106, Karnataka, India. Sulochana.devar7@gmail.com.
Journal of Fluorescence
|April 14, 2025
Summary
This study explores the spectroscopic properties of Ethyl-5-chloro-3-phenyl-1H-indole-2-carboxylate (5-CPIC) for optoelectronics. Its enhanced polarity in the excited state suggests potential applications in organic light-emitting diodes and solar cells.
Area of Science:
- Materials Science
- Computational Chemistry
- Organic Electronics
Background:
- Indole derivatives are crucial in developing advanced materials.
- Understanding spectroscopic properties is key for optoelectronic applications.
- Ethyl-5-chloro-3-phenyl-1H-indole-2-carboxylate (5-CPIC) is a promising candidate.
Purpose of the Study:
- To investigate the spectroscopic characteristics of 5-CPIC.
- To evaluate its potential for optoelectronics and sensor applications.
- To analyze its electronic structure, NLO properties, and biophysical interactions.
Main Methods:
- Combined computational (Gaussian 16W, DFT) and experimental spectroscopic analyses.
- Calculated ground and excited state dipole moments, HOMO-LUMO energies, and NLO properties.
- Performed molecular docking studies with Cyclooxygenase-2 (Cox-2).
Main Results:
- Observed redshift with increasing solvent polarity, indicating π→π* transitions and intramolecular charge transfer.
- Excited state dipole moment was found to be higher than the ground state, signifying increased polarity.
- Determined NLO properties, electronic descriptors, and favorable drug-likeness characteristics.
Conclusions:
- 5-CPIC exhibits significant spectroscopic and electronic properties suitable for optoelectronics.
- The molecule's enhanced polarity in the excited state and NLO activity are noteworthy.
- Potential applications include organic light-emitting diode solar cells and sensor technologies.
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