Adsorption and Interaction of 5-fluorouracil with Montmorillonite and Saponite by FT-IR Spectroscopy
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.
Subject
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
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
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