Molecular Docking method and spectral analysis with calculations on  N-Phenylanthraniliacid

Author(s)	Prof. Dr. Munusamy Govindarajan M Govindarajan
Country	India
Abstract	In this work, the collective analyses of experimental and simulated fixed out by Infrared spectroscopy for N-Phenylanthraniliacid (C13H11N1O2) (N-PHARA) molecule in solid phase recorded. It will meet optimized geometries, which correspond to true energy minima, as revealed by the lack of imaginary frequencies in the vibrational mode calculation. Vibrational analysis at B3LYP/6-311++G(d,p) leve. The calculated HOMO and LUMO values for the molecules are also given with number of states 10. The electronic and excited state properties have been determined by TD-DFT method. The results of the calculations were applied to simulated spectra of the N-PHARA compound, which show good arrangements with observed spectra. The scaled B3LYP/6-311++G(d,p) results show the best results with the experimental values over the other methods. The aim of RDG analysis is to look into non-covalent interactions in molecular and bring out their presence both internally and externally. In addition, molecular electrostatic potential (MEP) and electron density (ED) map of the N-PHARA were performed.
Keywords	FT-IR; FT-RAMAN; HOMO-LUMO; DFT/B3LYP.
Field	Biology > Genetics / Molecular
Published In	Volume 16, Issue 4, October-December 2025
Published On	2025-11-30

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