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Theoretical B3LYP study of contrast agent metrizoate

Year 2020, Volume 4, Issue 1, 60 - 70, 30.06.2020
https://doi.org/10.32571/ijct.712499

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.

References

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Year 2020, Volume 4, Issue 1, 60 - 70, 30.06.2020
https://doi.org/10.32571/ijct.712499

Abstract

References

  • 1. Widmark, J. M. Bayl. Univ. Med. Cent. 2007, 20 (4), 408–417.
  • 2. Pattinson, J. British J. Radiol. 1962, 35, 824-830.
  • 3. Billström, Å.; Hietala, S. O.; Sunnegårdh, O.; Sjödin, J. G.; Wirell, S. Acta Radiol. 1990, 31(5), 509-520.
  • 4. Laurberg, P.; Boye, N. J. Endocr. 1987, 112, 387–390.
  • 5. Levorstad, K,; Vatne, K,; Simonsen, S,; Nitter-Hauge, S.; Andrew, E. Acta Radiol. Diagn. (Stockh). 1985, 26 (4), 463-469.
  • 6. Ingar, O.; Skalpe, H.; Markus, H. ARRS 1983, 4, 326-328.
  • 7. Saracoglu, M.; Kokbudak, Z.; Cimen, Z.; Kandemirli, F. J. Chem. Soc. Pakistan 2019, 41, 479-488.
  • 8. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, J. A. Jr.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, J. M.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, Ö.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J. Gaussian Inc., 2009.
  • 9. Khaled, K. F. Electrochim. Acta, 2010, 55, 6523-6532.
  • 10. Domingo, L.R.; Chamorro, E.; Pérez, P. Org. Biomol. Chem. 2010, 8, 5495–5504.
  • 11. Pérez, P.; Domingo, L.R.; Aizman, A.; Contreras, R. The Electrophilicity Index in Organic Chemistry, In: Theoretical Aspects of Chemical Reactivity; Elsevier: New York, 2007; pp. 139-201.
  • 12. Domingo, L.R.; Aurell, M.J.; Pérez, P.; Contreras, R. J. Phys. Chem. A 2002, 106(29), 6871-6875.
  • 13. Ayers, P. W.; Anderson, J. S. M.; Bartolotti, L. J. Int. J. Quantum Chem. 2005, 101, 520-534.
  • 14. Roos, G.; Loverix, S.; Brosens, E.; Belle, K.; Wyns, Van, L. ChemBioChem 2006, 7, 981-990.
  • 15. Bellamy L. J. The infra-red spectra of complex molecules. Methuen & Co: London, 1964; pp. 203-233.
  • 16. Christiansen, O.; Gauss, J.; Stanton, J.F.; Chem. Phys. Lett. 1999, 305, 147-155.
  • 17. Kleinman, D. A. Phys. Rev. 1962, 126(6), 1977-1979.
  • 18. Mohammad, F. K.; Ridwan B. R. J. Theor. Comput. Sci. 2015, 2(4), 134-137.

Details

Primary Language English
Subjects Engineering, Chemical
Journal Section Research Articles
Authors

Sedat Giray KANDEMİRLİ
University of Iowa
0000-0002-3976-4062
United States


M. İzzettin YILMAZER (Primary Author)
Erciyes Üniversitesi
0000-0001-8790-902X
Türkiye


Murat SARAÇOĞLU
ERCIYES UNIVERSITY
0000-0003-4027-9643
Türkiye


Fatma KANDEMİRLİ
KASTAMONU UNIVERSITY
0000-0001-6097-2184
Türkiye

Publication Date June 30, 2020
Published in Issue Year 2020, Volume 4, Issue 1

Cite

Bibtex @research article { ijct712499, journal = {International Journal of Chemistry and Technology}, issn = {}, eissn = {2602-277X}, address = {Kils 7 Aralık Üniversitesi}, publisher = {İbrahim DEMİRTAŞ}, year = {2020}, volume = {4}, pages = {60 - 70}, doi = {10.32571/ijct.712499}, title = {Theoretical B3LYP study of contrast agent metrizoate}, key = {cite}, author = {Kandemirli, Sedat Giray and Yılmazer, M. İzzettin and Saraçoğlu, Murat and Kandemirli, Fatma} }
APA Kandemirli, S. G. , Yılmazer, M. İ. , Saraçoğlu, M. & Kandemirli, F. (2020). Theoretical B3LYP study of contrast agent metrizoate . International Journal of Chemistry and Technology , 4 (1) , 60-70 . DOI: 10.32571/ijct.712499
MLA Kandemirli, S. G. , Yılmazer, M. İ. , Saraçoğlu, M. , Kandemirli, F. "Theoretical B3LYP study of contrast agent metrizoate" . International Journal of Chemistry and Technology 4 (2020 ): 60-70 <https://dergipark.org.tr/en/pub/ijct/issue/53022/712499>
Chicago Kandemirli, S. G. , Yılmazer, M. İ. , Saraçoğlu, M. , Kandemirli, F. "Theoretical B3LYP study of contrast agent metrizoate". International Journal of Chemistry and Technology 4 (2020 ): 60-70
RIS TY - JOUR T1 - Theoretical B3LYP study of contrast agent metrizoate AU - Sedat Giray Kandemirli , M. İzzettin Yılmazer , Murat Saraçoğlu , Fatma Kandemirli Y1 - 2020 PY - 2020 N1 - doi: 10.32571/ijct.712499 DO - 10.32571/ijct.712499 T2 - International Journal of Chemistry and Technology JF - Journal JO - JOR SP - 60 EP - 70 VL - 4 IS - 1 SN - -2602-277X M3 - doi: 10.32571/ijct.712499 UR - https://doi.org/10.32571/ijct.712499 Y2 - 2020 ER -
EndNote %0 International Journal of Chemistry and Technology Theoretical B3LYP study of contrast agent metrizoate %A Sedat Giray Kandemirli , M. İzzettin Yılmazer , Murat Saraçoğlu , Fatma Kandemirli %T Theoretical B3LYP study of contrast agent metrizoate %D 2020 %J International Journal of Chemistry and Technology %P -2602-277X %V 4 %N 1 %R doi: 10.32571/ijct.712499 %U 10.32571/ijct.712499
ISNAD Kandemirli, Sedat Giray , Yılmazer, M. İzzettin , Saraçoğlu, Murat , Kandemirli, Fatma . "Theoretical B3LYP study of contrast agent metrizoate". International Journal of Chemistry and Technology 4 / 1 (June 2020): 60-70 . https://doi.org/10.32571/ijct.712499
AMA Kandemirli S. G. , Yılmazer M. İ. , Saraçoğlu M. , Kandemirli F. Theoretical B3LYP study of contrast agent metrizoate. Int. J. Chem. Technol.. 2020; 4(1): 60-70.
Vancouver Kandemirli S. G. , Yılmazer M. İ. , Saraçoğlu M. , Kandemirli F. Theoretical B3LYP study of contrast agent metrizoate. International Journal of Chemistry and Technology. 2020; 4(1): 60-70.
IEEE S. G. Kandemirli , M. İ. Yılmazer , M. Saraçoğlu and F. Kandemirli , "Theoretical B3LYP study of contrast agent metrizoate", International Journal of Chemistry and Technology, vol. 4, no. 1, pp. 60-70, Jun. 2020, doi:10.32571/ijct.712499