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Journals / Erciyes Üniversitesi Fen Bilimleri Enstitüsü Fen Bilimleri Dergisi / 2026 / Cilt: 35 Sayı: 1

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

Murat Saracoglu(ERCIYES UNIVERSITY)
Sedat Giray Kandemirli(ULUDAĞ ÜNİVERSİTESİ)
Hakan Sezgin Sayiner(ADIYAMAN ÜNİVERSİTESİ)
Murat Alper Başaran(ALANYA ALAADDİN KEYKUBAT ÜNİVERSİTESİ)
Fatma Kandemirli
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, E HOMO , E LUMO , the energy gap between E HOMO and E LUMO ( D E), 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

🎯
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.
💡
Conclusion & Impact:The electronic and molecular properties, such as the polarizability, E HOMO , E LUMO , the energy gap between E HOMO and E LUMO ( D E), 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:Araştırma Makalesi
📍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, E HOMO , E LUMO , the energy gap between E HOMO and E LUMO ( D E), 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., Kandemirli, S. G., Sayiner, H. S., Başaran, M. A., Kandemirli, 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/1266937

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