Theoretical study of the adsorption mechanism of ioversol contrast agent on the single-walled carbon nanotube surface

Yilmazer M. İ.

JOURNAL OF MOLECULAR STRUCTURE, cilt.1274, ss.1-7, 2023 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 1274
  • Basım Tarihi: 2023
  • Doi Numarası: 10.1016/j.molstruc.2022.134504
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chemical Abstracts Core, INSPEC
  • Sayfa Sayıları: ss.1-7
  • Anahtar Kelimeler: IOVERSOL, CNT, DFT, B3LYP, LANL2DZ, DGDZVP, Quantum chemical calculations
  • Erciyes Üniversitesi Adresli: Evet

Özet

Ioversol, an organoiodine compound, has high iodine content and several hydrophilic groups. 1- N ,3- N -bis(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodobenzene-1,3- dicarboxamide (ioversol) and its derivatives are used in a wide variety of X-ray procedures, such as computed tomography scans, imaging of the kidneys, arteries and veins. DFT calculations at B3LYP level with LANL2DZ and DGDZVP basis sets were performed to determine electronic, structural and thermodynamic properties of the ioversol contrast agent in gas and water phases. In this study, we investigated the effect of Carbon Nanotube (CNT) and Si-doped CNT on the properties of ioversol, a contrast agent in gas phase and in water phase.