Investigations of 6-Fluoro-4-Oxo-3,4-Dihydro-2H-Chromene-2-Carboxylic Acid by Quantum Computational, Spectroscopic, TD-DFT with Various Solvents and Molecular Docking Studies

Abstract

The density functional theory and vibrational spectroscopy investigation were carried out on 6-Fluoro-4-oxo-3,4-dihydro-2H-chromene-2-carboxylic acid (FODHCC). The optimized structure, vibrational frequencies, and other chemical parameters are obtained using the B3LYP method with a 6-311++G(d,p) basis set. FT-IR studies are used to identify the various functional groups, which are then compared with simulated spectra. Atoms In Molecules (AIM) studies are carried out to know the bonding nature. NBO analysis is used to investigate the interactions between donors and acceptors. The stability, hardness, and softness are studied by Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO). The molecular electrostatic potential (MEP) is used to determine the molecule’s reactive regions. The maximum absorption wavelength is determined using the UV-Vis spectrum and compared with the simulated spectrum created using TD-DFT/CAM technique with various solvents. The NLO studies were carried out on the molecule to know the dipole moment and other NLO parameters. The molecule is utilized in biological studies such as molecular docking and drug similarity.

Keywords:

• DFT
• NBO
• AIM
• CAM
• docking

Disclosure statement

No potential conflict of interest was reported by the author(s).