Theoretical B3LYP study of contrast agent metrizoate

Abstract

Metrizoic acid is a molecule used as meglumine metrizoate, sodium metrizoate contrast agent. 6 Isopak 44o* is a contrast medium containing a mixture of sodium, calcium, magnesium and N-methylglucamine salts of metrizoic acid. In order to determine the reactivity properties of metrizoic acid, melagnomie, anionic form of metrizoate, Metrisoate K, metrizoate-melagnomie salt, and Na-metrizoate, DFT calculations were made in gas and water phses at the level of B3LYP/LANL2DZ with the help of Gaussian 09 software. Some global chemical reactivity descriptors such as highest occupied molecular orbital energy, lowest empty molecular orbital energy, absolute hardness, chemical potential, softness, electronegativity, chemical potential, global electrophilicity and electrofugality were calculated. Moreover, nonlinear optical properties of the title compound were calculated too. In addition, thermodynamic properties of the molecules examined at different temperatures were calculated in gas and water phases. The findings of this study, obtained from extensive and time-consuming calculations and analyses, will be an important source of information for the preparation of the drug combination in the future.