Solvent Effects on the Contrast Agent Iomeprol with DensityFunctional Theory

Abstract

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.