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

ABSTRACT: The Spectroscopic profile of Chromone-3-Carboxylic Acid (abbreviated as C3CA) was examined using FT-IR, FT-Raman, UV, ¹H and ¹³C 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. The XRD data obtained from the computed geometric parameters shows that there is little deviation in the structure due to the substitution of the COOH group in the molecule. Using NBO study, the delocalization of the electron and the corresponding attraction

SUBMITTER: Jayasheela K 

PROVIDER: S-EPMC7550930 | biostudies-literature | 2020 Oct

REPOSITORIES: biostudies-literature