X-ray structure analysis and vibrational spectra of Furosemide


Bolukbasi O. , Yilmaz A.

VIBRATIONAL SPECTROSCOPY, vol.62, pp.42-49, 2012 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 62
  • Publication Date: 2012
  • Doi Number: 10.1016/j.vibspec.2012.06.002
  • Title of Journal : VIBRATIONAL SPECTROSCOPY
  • Page Numbers: pp.42-49
  • Keywords: Single crystal, Furosemide, Vibrational spectra, TED, NBO, AB-INITIO CALCULATIONS, ACID

Abstract

In this study, FT-IR, FAR-IR, and FT-Raman spectra of Furosemide were recorded between 4000 and 650 cm(-1), 700 and 150 cm(-1) and 4000 and 150 cm(-1) regions, respectively. In addition, the single crystal, X-ray structure is determined for this molecule. The X-ray analysis showed two alternative orientations; E and Z-form which formed dimer structure by O-H center dot center dot center dot O hydrogen bonds. The theoretical analysis of probable stable conformers of Furosemide was carried out by using DFT method with 6-31G(d,p) basis set while density functional theory (DFT/B3LYP) method with 6-31G(d,p), 6-31G(d) and Sadlej PVTZ as basis sets was used for quantum chemical calculations of geometrical structure and vibrational wavenumbers. Additionally, the anharmonic wavenumbers were calculated by using the same theory with 6-31G(d,p) basis set. A detailed interpretation of the infrared and Raman spectra of Furosemide was made based on total energy distribution (TED). Finally, probable donor-acceptor interactions of E and Z form of the molecule were examined by using NBO analysis. (C) 2012 Elsevier B.V. All rights reserved.