Yoğunluk Fonksiyonel Teorisi ile Kontrast Madde Iomeprol Üzerinde Çözücü Etkileri

Abstract

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.

Theoretical B3LYP Study on Electronic Structure of Contrast Agent Iopamidol

“…They reported that the inclusion of solvents for Iopamidol causes the HOMO values to become more negative. 21 The lowest LUMO energy of -2.29 eV was found to be in water indicating that the molecule will be the best accept electron in water compare to the gas phase and other solvents. The energy gap is used in determining molecular electrical transport properties.…”