Computational (HF/DFT) investigation and Spectroscopic (FT-IR, FT-Raman), NMR, HOMO-LUMO, NBO analysis, Docking, Antibacterial Studies on 2-methoxypyridine-5-boronic acid

  • S.Sundari et al.

Abstract

The Spectroscopic characterization of 2-Methoxypyridine-5-boronic acid of the title molecule with a quantum chemical using 1H and 13C NMR, FT-IR spectrometry and Raman with observed values. In the title molecule, all calculations were performed using a B3LYP method with a 6-311 ++ G (d, p) basis set using HF and DFT. From the study of the electronic properties, such as the HOMO and LUMO energies, the UV-Vis analysis and the Mulliken atomic charges were realized by DFT as a function of time (TD-DFT). The thermodynamic properties are in the thermal capacity, the entropy and the dipole moment are different temperatures using the title compound. From the molecule, various ligands use the cervical cancer protein for docking and antibacterial effects.

Published
2019-12-08
Section
Articles