Publication: Adsorption and Interaction of 5-fluorouracil with Montmorillonite and Saponite by FT-IR Spectroscopy
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Date
2007-05-27
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ELSEVIER SCIENCE BV, PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
Abstract
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.
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Keywords
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, Emme, Killer, Yoğunluk Fonksiyonu Teorisi Hesaplamaları, 5 Florourasil, Kızılötesi Spektroskopi, Montmorillonit, Saponit, Yoğunluk Fonksiyonel Hesaplamalar, Titreşim Spektrumları, Kuvvet Alanları, Urasil, Moleküller, Geometri, 5 Hhalojen Urasil