Adsorption and interaction of 5-fluorouracil with montmorillonite and saponite by FT-IR spectroscopy

Akalin E., Akyüz S., Akyüz T.

JOURNAL OF MOLECULAR STRUCTURE, cilt.834, ss.477-481, 2007 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 834
  • Basım Tarihi: 2007
  • Doi Numarası: 10.1016/j.molstruc.2006.11.061
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.477-481
  • Anahtar Kelimeler: adsorption, clays, density functional theory calculations, 5-fluorouracil, infrared spectroscopy, montmorillonite, saponite, DENSITY-FUNCTIONAL COMPUTATIONS, VIBRATIONAL-SPECTRA, FORCE-FIELDS, AB-INITIO, URACIL, DFT, 5-HALOGENOURACILS, MOLECULES, GEOMETRY
  • İstanbul Üniversitesi Adresli: Evet

Özet

Adsorption of 5-fluorouracil (5-FU) on montmorillonite and saponite has been investigated using FT-IR spectrometry. The intercalation of 5-FU within montmorillonite or saponite has been shown by X-ray diffraction to increase the interlayer spacing. In order to investigate interaction of 5-FU with clays, the harmonic and anharmonic vibrational wavenumbers of free 5-FU and 5-FU interacting with AI(OH)3 have been calculated at the DFT/B3LYP level with 6-31 ++G(d,p) basis set by using Gaussian 03 program set. The solution effect on 5-FU was also calculated by using polarizable continuum model (PCM). Experimental and calculated results indicated that 5-FU interacted with clays by direct or indirect coordination (through water molecules) to the Lewis acidic centers. (C) 2006 Elsevier B.V. All rights reserved.