Akalın, ElifAKYÜZ, SEVİMAKYÜZ, ZEKİ TANIL2016-04-202016-04-202007-05-270022-2860http://hdl.handle.net/11413/1043Adsorption 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.en-USAdsorptionClaysDensity Functional Theory Calculations5-fluorouracilInfrared SpectroscopyMontmorilloniteSaponiteDensity Functional ComputationsVibrational SpectraForce FieldsAb InitioUracilDFT5-halogenouracilsMoleculesGeometryEmmeKillerYoğunluk Fonksiyonu Teorisi Hesaplamaları5 FlorourasilKızılötesi SpektroskopiMontmorillonitSaponitYoğunluk Fonksiyonel HesaplamalarTitreşim SpektrumlarıKuvvet AlanlarıUrasilMoleküllerGeometri5 Hhalojen UrasilArticle2463292000682463292000682-s2.0-339476786922-s2.0-33947678692