文章基本信息

标题：5-Fluorouracil Moleküllerinin Kil Matrisi Tarafından Soğurulmasl ve
作者：Sevim..AKYüZ ; ....Tan.l..AKYüZ.... Elif..AKALIN..
期刊名称：Journal of Qafqaz Universty
印刷版ISSN：1302-6763
出版年度：2008
卷号：21
出版社：Qafqaz University
摘要：In..this..study..both..harmonic..and..anharmonic..vibrational..wavenumbers..of..free..5..Fluorouracil..molecule..and.. 5..Fluorouracil....Al(OH)3..complex..have..been..calculated..in..terms..of..quantum..chemical..calculations..at..DFT/B3LYP.. level.. of.. theory.. with.. 6..31++G(d,p).. by.. using.. Gaussian.. 03.. program.. set... Vibrational.. wavenumbers.. of.. 5..FU.. in.. aqueous..solution..have..also..been..calculated..by..using....polarizable..continuum..model..(PCM)...The..computational.. results..were..compared..to..those..obtained..IR..and..Raman..experimental..vibrational..spectra..of..adsorbed..5..FU..by.. clays..in..order..to..investigate..the..interaction..of..adsorbed..5..FU..molecules..with..clay..matrix...The..experimental..and.. calculated..results..indicated..that..the..adsorbed..5..FU..molecules..on..montmorillonite..type..of..clay..are..coordinated..to.. exchangeable..cations..or..Lewis..acidic..centers..as..monodentate..ligand..through..one..of..the..oxygen..atoms.
关键词：Ab..initio..quantum..chemical..calculations,..5..Fluorouracil,..FT..IR..and..Raman..spectra,..Vibrational.. frequencies.....