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Journals / Erciyes Üniversitesi Fen Bilimleri Enstitüsü Fen Bilimleri Dergisi / 2019 / Cilt: 35 - Sayı: 1

The Quantum Chemical and QSAR Studies for the Development of MRI Contrast

Murat SARACOGLU
Sedat Giray KANDEMİRLİ
Hakan Sezgin SAYİNER
Murat Alper BAŞARAN
Fatma KANDEMİRLİ
Pages
50–76
Publication Date
2019-04-30
DOI
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AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

The electronic and molecular properties, such as the polarizability, EHOMO, ELUMO, the energy gap between EHOMO and ELUMO (DE), İonization energy (IE), absolute electronegativity (χ), absolute hardness (η), softness (σ), of 37 polyamino-polycarboxylic ligands for prediction of stability constants of Gd(III) complexes were calculated with the DFT/B3LYP/6-311G(d,p) and 6-311++G(2d,2p) methods for gas phase for neutral molecules.

📌 3 Key Takeaways

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Objective & Hypothesis:We have studied polyamino-polycarboxylic ligands to determine the stability of the compounds.
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Key Findings & Data:The compounds were calculated with the theory of B3LYP/6-311G(d,p) and B3LYP/6-311++G(d,p) by using Gaussian Program.
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Conclusion & Impact:The electronic and molecular properties, such as the polarizability, EHOMO, ELUMO, the energy gap between EHOMO and ELUMO (DE), İonization energy (IE), absolute electronegativity (χ), absolute hardness (η), softness (σ), of 37 polyamino-polycarboxylic ligands for prediction of stability constants of Gd(III) complexes were calculated with the DFT/B3LYP/6-311G(d,p) and 6-311++G(2d,2p) methods for gas phase for neutral molecules.
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:Polyamino-polycarboxylic ligands · MRI Contrast Agents · DFT

Özet

We have studied polyamino-polycarboxylic ligands to determine the stability of the compounds. The compounds were calculated with the theory of B3LYP/6-311G(d,p) and B3LYP/6-311++G(d,p) by using Gaussian Program. All statistical analysis was conducted employing two different soft wares called Mat Lab 7.9 and SPSS 20.0, respectively. The electronic and molecular properties, such as the polarizability, EHOMO, ELUMO, the energy gap between EHOMO and ELUMO (DE), İonization energy (IE), absolute electronegativity (χ), absolute hardness (η), softness (σ), of 37 polyamino-polycarboxylic ligands for prediction of stability constants of Gd(III) complexes were calculated with the DFT/B3LYP/6-311G(d,p) and 6-311++G(2d,2p) methods for gas phase for neutral molecules.

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Cite This Article

SARACOGLU, M., KANDEMİRLİ, S. G., SAYİNER, H. S., BAŞARAN, M. A., KANDEMİRLİ, F. (2019). The Quantum Chemical and QSAR Studies for the Development of MRI Contrast. Erciyes Üniversitesi Fen Bilimleri Enstitüsü Fen Bilimleri Dergisi, Cilt: 35 - Sayı: 1, 50–76. https://ajindex.com/articles/253269

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References (1)

  1. Referans 1: De Haenx, C. 2001. Top. Magn. Reson. Imaging, 12, 221-230. Referans 2: Westbrook, C., Kaut, C. 1998. MRI in Practice, 2th ed, Blackwell Science, 215-218. Referans 3: Kirchin, M. A., Runge, V. M. 2003. Top. Mag. Res. Ima., 14, 426-435. Referans 4: Reimer, P., Schneider, G., Schima, W. 2004. Eur. Radiol., 14, 559-578. Referans 5: Sheppard, D., Allan, L., Martin, P., Mc Leay, T., Milne, W., Houston, J. G. 2004. J. Magn. Reson. Imaging, 20, 256-263. Referans 6:Frullano, L., Wang, C., Miller, R. H., Wang, Y. 2011. J. Am. Chem. Soc., 133, 1611-1613. Referans 7: Frullano, L., Zhu, J., Wang, C., Wu, C., Miller, R. H., Wang, Y. 2012. J. Med. Chem., 55, 94-105. Referans 8: Frullano, L., Zhu, J., Miller, R. H., Wang, Y. 2013. J. Med. Chem., 28, 1629-1640. Referans 9: Fuchter, M. J., Zhong, C., Zong, H., Hoffman, B. M., Barrett, A. G. M. 2008. Aust. J. Chem., 61, 235-255. Referans 10: Lee, S., Vesper, B. J., Zong, H., Hammer, N. D., Elseth, K. M., Barrett, A. G. M., Hoffman, B. M., Radosevich, J. A. 2008. Metal-Based Drugs, 30, 3914-3918. Referans 11: Trivedi, E. R., Vesper, B. J., Weitman, H., Ehrenberg, B., Barrett, A. G. M., Radosevich, J. A., Hoffman, B. M. 2010. Photochem Photobiol, 86, 410-417. Referans 12: Trivedia, E. R., Ma, Z., Waters, E. A., Macrenaris, K. W., Subramanian, R., Barrettf, A. G. M., Meade, T. J., Hoffman, B. M. 2014. Contrast Media Mol. Imaging, 9, 313-322. Referans 13: Vlaardingerbroek, M. T., Boer, J. A. 2003. Magnetic Resonance Imaging: Theory and practice; Springer, Verlag: Heidelberg, Germany. Referans 14: Kiani-Anbouhi, R., Shahabi, S., Ganjali, M. R., Norouzi, P. 2011. Prediction of Gd(III) complexes stability constants for the development of MRI contrast agents, Int. Conf. on Biology, Environment and Chemistry IPCBEE, IACSIT Press, Singapoore, 24, 381-385. Referans 15: 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