Conformational & spectroscopic characterization, charge analysis and molecular docking profiles of chromone-3-carboxylic acid using a quantum hybrid computational method.

The Spectroscopic profile of Chromone-3-Carboxylic Acid (abbreviated as C3CA) was examined using FT-IR, FT-Raman, UV, H and C NMR techniques. The geometrical parameters and energies attained from DFT/B3LYP method with 6-311++G (d,p) basis sets calculations. The geometry of the molecule was fully optimized, vibrational spectra were calculated and assigned the fundamental vibrations on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method.