Research Article

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

  1. Yusuf Erdogdu,
  2. M. Tahir Güllüoǧlu*,
  3. Mustafa Kurt

Article first published online: 12 JUN 2009

DOI: 10.1002/jrs.2309

Issue

Journal of Raman Spectroscopy

Journal of Raman Spectroscopy

Volume 40, Issue 11, pages 1615–1623, November 2009

Additional Information

How to Cite

Erdogdu, Y., Tahir Güllüoǧlu, M. and Kurt, M. (2009), DFT, FT-Raman, FT-IR and NMR studies of 2-fluorophenylboronic acid. J. Raman Spectrosc., 40: 1615–1623. doi: 10.1002/jrs.2309

Author Information

  1. Ahi Evran University, Art and Science Faculty, Department of Physics, 40040, Kirşehir, Turkey

*Ahi Evran University, Art and Science Faculty, Department of Physics, 40040, Kirşehir, Turkey.

Publication History

  1. Issue published online: 11 NOV 2009
  2. Article first published online: 12 JUN 2009
  3. Manuscript Accepted: 15 MAR 2009
  4. Manuscript Received: 20 NOV 2008

Funded by

  • Research Fund of The University of Gazi. Grant Number: 30/2005-01

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Keywords:

  • 2-fluorophenylboronic acid;
  • FT-Infrared spectra;
  • FT-Raman spectra;
  • NMR spectra;
  • torsional barrier

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 1H and 13C 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 © 2009 John Wiley & Sons, Ltd.

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