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.
📌 3 Key Takeaways
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Objective & Hypothesis: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.
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Key Findings & Data: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.
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Conclusion & Impact: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.
🔬Design:Modeling & Simulation
📍Scope:Comprehensive Sample
⚙️Variables:contrast agents · HOMO · LUMO
Özet
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.
Aldibashi, F., Kandemirli, S., Kandemirli, F. (2020). Molecular structure and electronic properties of diatrizoate, ioxaglate contrast compounds by quantum chemical calculations. Erciyes Üniversitesi Fen Bilimleri Enstitüsü Fen Bilimleri Dergisi, Cilt: 36 Sayı: 2, 204–213. https://ajindex.com/articles/1266896
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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.