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Dergiler / International Journal of Chemistry and Technology / 2026 / Volume: 4 Issue: 1

Theoretical B3LYP study of contrast agent metrizoate

Sedat Giray Kandemirli(University of Iowa)0000-0002-3976-4062
M. İzzettin Yılmazer(Erciyes Üniversitesi)0000-0001-8790-902X
Murat Saraçoğlu(ERCIYES UNIVERSITY)0000-0003-4027-9643
Fatma Kandemirli(KASTAMONU UNIVERSITY)0000-0001-6097-2184
Sayfa
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Yayın Tarihi
2020-06-30
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⚡ TL;DR(1 Cümlede Hızlı Çıkarım)

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.

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Amaç & Hipotez: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.
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Temel Bulgular & Veri: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.
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Sonuç & Katkı: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.
🔬Tür:Research Article
📍Kapsam:Genişletilmiş Akademik Örneklem
⚙️Değişkenler:Metrizoate · DFT · B3LYP

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.

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Bu Makaleye Atıf Yap

Kandemirli, S. G., Yılmazer, M. İ., Saraçoğlu, M., Kandemirli, F. (2020). Theoretical B3LYP study of contrast agent metrizoate. International Journal of Chemistry and Technology, Volume: 4 Issue: 1. https://doi.org/10.32571/ijct.712499

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