Yoğunluk Fonksiyonel Teorisi ile Kontrast Madde Iomeprol Üzerinde Çözücü Etkileri

Yıl 2020, Sayı: 20, 351 - 359, 31.12.2020

Sedat Giray Kandemirli , Fatma Genç , Fatma Kandemirli , Meryem Evecen

https://doi.org/10.31590/ejosat.732239

Cited By: 1

Öz

Kontrast maddeleri veya kontrast madde olarak da adlandırılan kontrast bileşikleri, X-ışınlarının veya diğer görüntüleme araçlarının vücutla etkileşimini geçici olarak değiştiren maddelerdir. Iomeprol, noniyonik bir monomerik iyotlu kontrast ortamıdır. Iomeprol'ün gaz fazında ve farklı çözeltilerde (kloroform, asetik asit, etanol, DMF, DMSO ve su) optimize olmuş geometrileri, HOMO-LUMO enerjisi, enerji aralığı, global kimyasal indeksler, toplam enerji, doğrusal olmayan optik ve Doğal Bağ Orbital (NBO) analizi Yoğunluk 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. Çözücü dielektrik sabitinin artmasıyla EHOMO değerlerinin daha negatif ve ELUMO değerlerinin daha pozitif olduğu gözlenmiştir. Iomeprolün su fazında en yüksek stabiliteye sahip, daha sert ve daha az reaktif olduğu bulunmuştur. Ayrıca NBO analizinde, alıcı ve verici elektronları arasındaki etkileşim, çözücünün dielektrik sabitinden etkilenmiştir.

Anahtar Kelimeler

Gaussian 09, HOMO-LUMO, Iomeprol, Yoğunluk Fonksiyonel Teorisi, Stabilizasyon Enerjisi

Solvent Effects on the Contrast Agent Iomeprol with Density Functional Theory

Öz

Contrast compounds, also called contrast agents or contrast media are substances that temporarily change the way X-rays or other imaging tools interact with the body. Iomeprol is a nonionic monomeric iodinated contrast medium. Optimized geometries of Iomeprol, 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 on Density Functional Theory with B3LYP/lanl2dz basis set. The results revealed that the solvents have an effect on the optimized and some chemical parameters (hardness, electronegativity, electrophilicity index, nucleofugality,..). It was observed EHOMO values become more negative and ELUMO values become more positive due to the increase dielectrical constant of the solvent. It was observed that Iomeprol had a highest stability, harder and less reactive in the water phase. In the NBO analysis, interaction between donor and acceptor electrons was effected with the dielectric constant of the solvent.

Anahtar Kelimeler

Density Functional Theory, Gaussian 09, HOMO-LUMO, Stabilisation Energy, Iomeprol

Kaynakça

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