DFT, FT-Raman, FT-IR and NMR studies of 2-fluorophenylboronic acid

Abstract

The experimental and theoretical vibrational spectra of 2-fluorophenylboronic acid (2fpba) were studied. The Fourier transform Raman and Fourier transform infrared spectra of the 2fpba molecule were recorded in the solid phase. The structural and spectroscopic analysis of the molecule was carried out by using Hartree-Fock and density functional harmonic calculations. For the title molecule, only one form was found to be the most stable structure, by using B3LYP level with the 6-31 ++G(d,p) basis set. Selected experimental bands were assigned and characterized on the basis of the scaled theoretical wavenumbers by their total energy distribution (TED). The H-1 and C-13 nuclear magnetic resonance (NMR) chemical shifts of the 2fpba molecule were calculated using the Gauge-Invariant- atomic orbital (GIAO) method in DMSO solution using IEF-PCM model and compared with the experimental data. Finally, geometric parameters, vibrational wavenumbers and chemical shifts were compared with available experimental data of the molecule. Copyright (C) 2009 John Wiley & Sons, Ltd.