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dc.contributor.authorAkalın, Elif
dc.contributor.authorAkyüz, Tanıl
dc.contributor.authorAkyüz, Sevim
dc.date.accessioned2016-04-20T16:15:04Z
dc.date.available2016-04-20T16:15:04Z
dc.date.issued2007-05-27
dc.identifier.issn0022-2860
dc.identifier.urihttp://hdl.handle.net/11413/1043
dc.description.abstractAdsorption 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.tr_TR
dc.language.isoen_UStr_TR
dc.publisherELSEVIER SCIENCE BV, PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDStr_TR
dc.relationJOURNAL OF MOLECULAR STRUCTUREtr_TR
dc.subjectAdsorptiontr_TR
dc.subjectClaystr_TR
dc.subjectDensity Functional Theory Calculationstr_TR
dc.subject5-fluorouraciltr_TR
dc.subjectInfrared Spectroscopytr_TR
dc.subjectMontmorillonitetr_TR
dc.subjectSaponitetr_TR
dc.subjectDensity Functional Computationstr_TR
dc.subjectVibrational Spectratr_TR
dc.subjectForce Fieldstr_TR
dc.subjectAb Initiotr_TR
dc.subjectUraciltr_TR
dc.subjectDFTtr_TR
dc.subject5-halogenouracilstr_TR
dc.subjectMoleculestr_TR
dc.subjectGeometrytr_TR
dc.subjectEmmetr_TR
dc.subjectKillertr_TR
dc.subjectYoğunluk Fonksiyonu Teorisi Hesaplamalarıtr_TR
dc.subject5 Florourasiltr_TR
dc.subjectKızılötesi Spektroskopitr_TR
dc.subjectMontmorillonittr_TR
dc.subjectSaponittr_TR
dc.subjectYoğunluk Fonksiyonel Hesaplamalartr_TR
dc.subjectTitreşim Spektrumlarıtr_TR
dc.subjectKuvvet Alanlarıtr_TR
dc.subjectUrasiltr_TR
dc.subjectMoleküllertr_TR
dc.subjectGeometritr_TR
dc.subject5 Hhalojen Urasiltr_TR
dc.titleAdsorption and Interaction of 5-fluorouracil with Montmorillonite and Saponite by FT-IR Spectroscopytr_TR
dc.typeArticletr_TR
dc.contributor.authorIDTR46357tr_TR
dc.contributor.authorIDTR111424tr_TR
dc.contributor.authorIDTR10127tr_TR


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