Spectroscopic (FT-IR, FT-Raman, UV-Vis) molecular structure, electronic, molecular docking, and thermodynamic investigations of indole-3-carboxylic acid by DFT method

Abstract

Abstract The structural and various spectroscopic parameter were determined by using quantum mechanical calculation for Indole-3-carboxylic acid (I3CA) molecule by B3LYP/6-311++G (d, p) method in this work. The optimized geometrical parameters were compared with XRD data. The spectral studies I3CA molecule were adopted by FT-IR, FT-Raman recorded 4000-400 cm−1 and 3500-50 cm−1. The recorded and calculated wavenumber are found to be good agreement. The UV-Vis absorption spectrum was recorded in the range of 200-600 nm. The charge transfer in the molecule is deeply analyzed by using NBO approach. Intermolecular interaction of the 13CA molecule is analyzed using Hirshfeld surface and finger print analysis. The I3CA has been screened to anti-microbial activity and found to exhibit anti-bacterial effects. Molecular docking results suggest that I3CA may exhibit inhibitory activity against different cancer protein.