Spectroscopic analysis (FT-IR/FT-Raman), electronic (UV–visible), NMR and docking on 4-methoxyphenylboronic acid (4MPBA) by DFT calculation

Abstract

A DFT (B3LYP) method with a 6-311 + G(d,p) basis set has been used for the geometric parameters NMR and UV–Vis analysis and for vibrational analysis of the 4-Methoxyphenylboronic acid (4MPBA). In the region of 4000–400cm⁻¹ and 3500–100cm⁻¹, respectively, experimental FT-IR and FT-Raman were obtained. The thermodynamic and energy of HOMO and LUMO were also presented. The chemical shifts of NMR ¹H & ¹³C were compared with experimental data and calculated using the Gauge Independent Atomic Orbital (GIAO) method. Furthermore, the natural bond orbital (NBO) analysis was carried out in order to have an Intramolecular Charge Transfer (ICT) with the molecule.

Keywords:

• FT-IR
• FT-Raman
• UV–visible analysis
• ¹H & ¹³C NMR
• HOMO – LUMO
• docking and antibacterial activity