Density Functional Theory (DFT), Structural Properties, Natural Band Orbital and Energy Studies of 3,4-Difluoro-2-hydroxybenzoic acid

Fluorine substituted benzoic acids are a great group of combination used as intermediates in the synthesis of antibacterial drugs. [1, 2] Especially 3,4-difluoro-2-hydroxybenzoic acid has been used in the synthesis of, prodrugs which shows prominent anticancer activity. [3] A theoretical study on molecular structure, vibrational spectra and energies of FBAs is carried out. B3LYP/6-311G calculations have been completed for the FBAs for the stable and saddle point structures B3LYP/ LANL2DZ calculation results illustrated that some selected bond angles values for the FBAs. DFT levels of theory with 6-311G and LANL2DZ basis sets have been used for calculation of the molecular geometry and vibrational frequencies and energies in the ground state. The calculated HOMO and LUMO energies also validate that charge transfer occurs within the molecule.