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UV-Visible, FT-IR, FT-Raman, NMR Spectra, Molecular Structure, ESP and HOMO–LUMO Investigation of Coumarin Derivative
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UV-Visible, FT-IR, FT-Raman, NMR Spectra, Molecular Structure, ESP and HOMO–LUMO Investigation of Coumarin Derivative
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Journal Article
UV-Visible, FT-IR, FT-Raman, NMR Spectra, Molecular Structure, ESP and HOMO–LUMO Investigation of Coumarin Derivative
2025
Overview
Computational studies on biologically active coumarin derivatives have been studied using Gaussian 16 software. Coumarin molecules with the substitution of benzene and methoxy group Viz., 1IPBC have been used to carry the quantum chemical calculations. Parameters like absorption maxima, oscillator strength and excited state energies, are obtained from UV-Visible absorption maxima. The most practical way for studying optimized geometry is the semi-empirical approach. The DFT approach has been used to study the spectroscopic analysis of NMR, IR, and Raman spectra at the 6-311++G(d, p)/B3LYP basis set. According to the TD-DFT approach, the excited state dipole moment is greater than the ground state dipole moment. The use of IR and Raman vibrational bands facilitates the study of the bending and stretching modes of vibration in the molecule. H1 and C13 NMR shielding values were evaluated from NMR spectra using GIAO method. HOMO-LUMO, MESP map and Mulliken atomic charges give charge distribution within the molecule.
Publisher
IOP Publishing
