Spectroscopic Characterization, Quantum Computational and Molecular Docking Studies on 3-Isopropoxy-2-Naphthoic Acid: A Potential Antibacterial AgentJournal: Nanomedicine & Nanotechnology Open Access (NNOA) (Vol.3, No. 3)
Publication Date: 2018-07-05
Authors : Vetrivelan V; Sathyaseelan B;
Page : 1-14
Keywords : FT-IR; FT-Raman; DFT; NBO; Fukui Function; Molecular Docking;
In the present study, Quantum chemical approach was carried out on the title compound 3-isopropoxy-2-naphthoic acid (3IP2NA) to study the vibrational spectrum, the stability of the compound, the intramolecular and intermolecular interactions using DFT with B3LYP/6-311++G (d,p) basis set. The observed FT-IR and FT-Raman spectra were recorded in the region 4000–450 cm-1 and 4000-100 cm-1 and compared with computational data. The vibrational assignments of wave numbers were made on the basis of PED by VEDA 4 programme. The optimized molecular geometry, vibrational wave numbers, infrared intensities and Raman scattering activities were calculated. Several descriptors determined from the energies of frontier molecular orbital were applied to describe the reactivity of the 3IP2NA. The electron density based local reactivity descriptors such as Fukui functions were calculated to explain the chemical selectivity or the reactivity site in the 3IP2NA. The thermodynamic properties of the 3IP2NA were determined at different temperatures. Molecular docking studies were made on 3IP2NA to study the hydrogen bond interactions and the minimum binding energy was calculated.
Other Latest Articles
Last modified: 2019-07-09 15:38:39