Abstract

SPECTROSCOPIC STUDIES OF -3-FURAN-2-YL-4-PHENYL-BUTYRIC ACID COMPOUND DFT METHOD (FT-IR AND FT-RAMAN), NBO ANALYSIS, HOMO-LUMO, FIRST ORDER HYPERPOLARIZABILITY, AND DOCKING STUDIES

Author(s): P Chakkaravarthy*

The goal of this research is to characterize 3-furan-2-yl-4-phenyl-butyric acid. The molecule was created using quantum chemistry and vibrational spectrum techniques. The ideal molecular geometry (bond length, bond angle), whole vibrational frequency, infrared intensities, and Raman scattering activities were determined using the Density Functional Theory (DFT) B3LYP approach with the 6- 311++G (d, p) basis set. The estimated HOMO-LUMO band gap energies confirm charge transport within the molecule. The hyper conjugative interaction energy E (2) and the electron densities of donor I and acceptor (j) bonds were calculated using NBO analysis. Other factors were calculated and analyzed in addition to NLO and MEP. Molecular docking was performed to determine the hydrogen bond lengths and binding energy with numerous different molecules to study the investigation molecule's biological activities.