Quantum chemical and spectroscopic investigations of 4-Hydroxy-7-methyl-1,8-naphthyridine-3-carboxylic acid

Abstract

The FTIR (4000–400[Formula: see text]cm[Formula: see text]) and the FT-Raman spectra (4000–50[Formula: see text]cm[Formula: see text]) of 4-Hydroxy-7-methyl-1,8-naphthyridine-3-carboxylic acid are recorded and investigated. The spectra are interpreted using anharmonic frequency computations by VPT2, VSCF and PT2-VSCF methods within DFT/6-311G(d,p) framework. The root mean square (RMS) values indicate that VSCF computed frequencies are in close agreement with the observed frequencies. The combination and overtone bands are also identified in the FTIR spectrum. The intermolecular O-H[Formula: see text]O hydrogen bonding interactions are discussed in the dimer structure of the molecule. The magnitudes of the coupling between pair of modes are also computed. The electronic spectra in water and ethanol solvents are analyzed using TD-B3LYP/6-311[Formula: see text]G(d,p) level of theory. Molecular electrostatic potential (MEP) and HOMO-LUMO analysis are also performed.