Meryem EVECEN, Fatma KANDEMİRLİ, Sedat Giray KANDEMİRLİ, Fatma GENÇ

Yoğunluk Fonksiyonel Teorisi ile Kontrast Madde Iomeprol Üzerinde Çözücü Etkileri

Kontrast maddeleri veya kontrast madde olarak da adlandırılan kontrast bileşikleri, X-ışınlarının veya diğer görüntüleme araçlarınınvücutla etkileşimini geçici olarak değiştiren maddelerdir. Iomeprol, noniyonik bir monomerik iyotlu kontrast ortamıdır. Iomeprol'üngaz fazında ve farklı çözeltilerde (kloroform, asetik asit, etanol, DMF, DMSO ve su) optimize olmuş geometrileri, HOMO-LUMOenerjisi, enerji aralığı, global kimyasal indeksler, toplam enerji, doğrusal olmayan optik ve Doğal Bağ Orbital (NBO) analiziYoğunluk Fonksiyonel Teorisi kullanılarak B3LYP/lanl2dz temel seti ile elde edildi. Optimize edilmiş ve bazı kimyasal parametreler(sertlik, elektronegatiflik, elektrofiliklik indeksi, nükleojenite,..) üzerinde çözücülerin bir etkiye sahip olduğu görülmüştür. Çözücüdielektrik sabitinin artmasıyla EHOMO değerlerinin daha negatif ve ELUMO değerlerinin daha pozitif olduğu gözlenmiştir. Iomeprolün sufazında en yüksek stabiliteye sahip, daha sert ve daha az reaktif olduğu bulunmuştur. Ayrıca NBO analizinde, alıcı ve vericielektronları arasındaki etkileşim, çözücünün dielektrik sabitinden etkilenmiştir.

Solvent Effects on the Contrast Agent Iomeprol with DensityFunctional Theory

Contrast compounds, also called contrast agents or contrast media are substances that temporarily change the way X-rays or otherimaging tools interact with the body. Iomeprol is a nonionic monomeric iodinated contrast medium. Optimized geometries ofIomeprol, HOMO-LUMO energy, energy gap, global chemical indices, total energy, nonlinear optical and Natural Bond Orbital(NBO) analysis in the gas phase and in solvents (chloroform, acetic acid, ethanol, DMF, DMSO and water) were obtained based onDensity Functional Theory with B3LYP/lanl2dz basis set. The results revealed that the solvents have an effect on the optimized andsome chemical parameters (hardness, electronegativity, electrophilicity index, nucleofugality,..). It was observed EHOMO valuesbecome more negative and ELUMO values become more positive due to the increase dielectrical constant of the solvent. It wasobserved that Iomeprol had a highest stability, harder and less reactive in the water phase. In the NBO analysis, interaction betweendonor and acceptor electrons was effected with the dielectric constant of the solvent.

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