Abstract
References
- Reference 1 Vnopp. M , Hvon, MD, et al. Contrast Agents For MRA:Furture Directions. J Magn, Reson 1999; 10:314-316Reference 2 Singh J, Dafatary A Iodinated contrast media and their adverse reactions J Nucl Med Technol 2008: 36 (2): 69-7Reference 3 Spampinato MV, Abid A, Matheus MG. Current Radiographic Iodinated Contrast Agents 2017 Magn Reson Imag Clin N Am 2017; 25(4) : 697-704Reference 4 Jeffery. P, Williamson. E. Clinical Pharmacology, Uses, and Adverse Reactions Of Iodinated contrast Agents: A Primer for Non-radiologist. Mayo Clin Proc. 2012;87(4):390-402.Reference 5 Carlos F.G.C Geraldes, Sophie Laurent. Classification and basic properties of contrast agents for magnetic resonance imaging. Cotrast Media Mol. Imaging 2009;4(1):1-23Reference 6 GANGADHARAN. P, SAMPATH . S. Natural Bond Orbital (NBO) Population Analysis of 1- Azanapthalene-8-ol. Acta Physica polonica A. 2014; 125: 18-22Reference 7 Sebastian. S, Sylvestre. S, et al. Vibrational spectra, molecular structure, natural bond orbital, first order hyperpolarizability, TD-DFT and thermodynamic analysis of 4-amino-3-hydroxy-1-naphthalenesulfonic acid by DFT approach, Spectrochim. Acta, Part A. 2013; 107: 167-178 Reference 8 Oftadeh. M, S. Naseh. S, Hamadanian. M. Electronic properties and dipole polarizability of thiophene and thiophenol derivetives via density function theory. Comput Theor Chem. 2011; 966: 20-25.Reference 9 Shang-Guo. Z, Jaffery. A, et al. Ionization Potential, Electro Affinity , Electronegativity. Hardness and Electron Exitation Energy: Molecular Reference 10 Properties from Density Function Theory Orbital Energies. J .Phys. chem. A 2013; 107: 4184-4195.10. Yue.Y, Hongwei. G, Density Function Theory Study on the molecular structure and vibration spectra of fenbufen. Spectrochim. Acta, Part A. 2013; 101: 119-126.Reference 11 Ryoichi. I, Hiromu. M, et al. Molecular interactions between anti-cancer drugs and iodinated contrast media: An in vitro spectroscopic study. J. Biosci. Bioeng. 2012; 5: 24-33.
Molecular structure and electronic properties of diatrizoate, ioxaglate contrast compounds by quantum chemical calculations
Abstract
The optimization of 1,3,5 tri-iodobenzene,
diatrizoate, ioxaglate contrast agent was done in order to calculate the
energetic behaviour and dipole moment of the title compound in gas phase and in
solution phases The total energy for different orbital transitions, energy gap
between HOMO and LUMO, electro-negativity, chemical hardness, softness,
electrophilicity index and dipole moment have been calculated with B3LYP/cep-4g,
B3LYP/cep- B3LYP/31g, B3LYP/cep- B3LYP/121g and B3LYP/lanl2dz levels. The four
important molecular orbitals (MO) for the title molecule: the second highest
and highest occupied MOs and the lowest and the second lowest unoccupied MOs
which were denoted as HOMO-1, HOMO, LUMO and LUMO+1, respectively are the
critical parameter in determining molecular electrical transport properties
because it is a measure of electron transition.
References
- Reference 1 Vnopp. M , Hvon, MD, et al. Contrast Agents For MRA:Furture Directions. J Magn, Reson 1999; 10:314-316Reference 2 Singh J, Dafatary A Iodinated contrast media and their adverse reactions J Nucl Med Technol 2008: 36 (2): 69-7Reference 3 Spampinato MV, Abid A, Matheus MG. Current Radiographic Iodinated Contrast Agents 2017 Magn Reson Imag Clin N Am 2017; 25(4) : 697-704Reference 4 Jeffery. P, Williamson. E. Clinical Pharmacology, Uses, and Adverse Reactions Of Iodinated contrast Agents: A Primer for Non-radiologist. Mayo Clin Proc. 2012;87(4):390-402.Reference 5 Carlos F.G.C Geraldes, Sophie Laurent. Classification and basic properties of contrast agents for magnetic resonance imaging. Cotrast Media Mol. Imaging 2009;4(1):1-23Reference 6 GANGADHARAN. P, SAMPATH . S. Natural Bond Orbital (NBO) Population Analysis of 1- Azanapthalene-8-ol. Acta Physica polonica A. 2014; 125: 18-22Reference 7 Sebastian. S, Sylvestre. S, et al. Vibrational spectra, molecular structure, natural bond orbital, first order hyperpolarizability, TD-DFT and thermodynamic analysis of 4-amino-3-hydroxy-1-naphthalenesulfonic acid by DFT approach, Spectrochim. Acta, Part A. 2013; 107: 167-178 Reference 8 Oftadeh. M, S. Naseh. S, Hamadanian. M. Electronic properties and dipole polarizability of thiophene and thiophenol derivetives via density function theory. Comput Theor Chem. 2011; 966: 20-25.Reference 9 Shang-Guo. Z, Jaffery. A, et al. Ionization Potential, Electro Affinity , Electronegativity. Hardness and Electron Exitation Energy: Molecular Reference 10 Properties from Density Function Theory Orbital Energies. J .Phys. chem. A 2013; 107: 4184-4195.10. Yue.Y, Hongwei. G, Density Function Theory Study on the molecular structure and vibration spectra of fenbufen. Spectrochim. Acta, Part A. 2013; 101: 119-126.Reference 11 Ryoichi. I, Hiromu. M, et al. Molecular interactions between anti-cancer drugs and iodinated contrast media: An in vitro spectroscopic study. J. Biosci. Bioeng. 2012; 5: 24-33.
Details
| Primary Language | English |
|---|---|
| Subjects | Engineering |
| Journal Section | Diğer |
| Authors | |
| Publication Date | August 17, 2020 |
| Published in Issue | Year 2020 Volume: 36 Issue: 2 |
Cite
✯ Etik kurul izni gerektiren, tüm bilim dallarında yapılan araştırmalar için etik kurul onayı alınmış olmalı, bu onay makalede belirtilmeli ve belgelendirilmelidir.
✯ Etik kurul izni gerektiren araştırmalarda, izinle ilgili bilgilere (kurul adı, tarih ve sayı no) yöntem bölümünde, ayrıca makalenin ilk/son sayfalarından birinde; olgu sunumlarında, bilgilendirilmiş gönüllü olur/onam formunun imzalatıldığına dair bilgiye makalede yer verilmelidir.
✯ Dergi web sayfasında, makalelerde Araştırma ve Yayın Etiğine uyulduğuna dair ifadeye yer verilmelidir.
✯ Dergi web sayfasında, hakem, yazar ve editör için ayrı başlıklar altında etik kurallarla ilgili bilgi verilmelidir.
✯ Dergide ve/veya web sayfasında, ulusal ve uluslararası standartlara atıf yaparak, dergide ve/veya web sayfasında etik ilkeler ayrı başlık altında belirtilmelidir. Örneğin; dergilere gönderilen bilimsel yazılarda, ICMJE (International Committee of Medical Journal Editors) tavsiyeleri ile COPE (Committee on Publication Ethics)’un Editör ve Yazarlar için Uluslararası Standartları dikkate alınmalıdır.
✯ Kullanılan fikir ve sanat eserleri için telif hakları düzenlemelerine riayet edilmesi gerekmektedir.