Theoretical B3LYP Study of Contrast Agent Metrizoate


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Kandemirli S. G. , Yılmazer M. İ. , Saraçoğlu M. , Kandemirli F.

International Journal of Chemistry and Technology (IJCT), cilt.4, ss.60-70, 2020 (Hakemli Üniversite Dergisi)

  • Cilt numarası: 4 Konu: 1
  • Basım Tarihi: 2020
  • Dergi Adı: International Journal of Chemistry and Technology (IJCT)
  • Sayfa Sayıları: ss.60-70

Özet

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 , Na-

metrizoate, DFT calculations were made 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. Also, nonlinear optical properties of the title compound were calculated too. In

addition, thermodynamic properties of the molecules examined at different temperatures were

calculated in two phases. The findings of this study, obtained from extensive and time-consuming

calculations and analyzes, will be an important source of information for the preparation of the drug

combination in the future.