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

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

MRI Kontrast Maddelerinin Gelişimi için Kuantum Kimyasal ve QSAR Çalışmaları

Murat Alper BAŞARAN
Murat SARAÇOĞLU
Fatma KANDEMİRLİ
Hakan Sezgin SAYINER
Sedat Giray KANDEMİRLİ
Pages
52–78
Publication Date
2022-10-18
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 (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.
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Conclusion & Impact:The electronic and molecular properties, such as the polarizability, EHOMO, ELUMO, the energy gap between EHOMO and ELUMO (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:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:Domain Parameters

Abstract

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 (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.

Özet

Bileşiklerin stabilitesini belirlemek için poliamino-polikarboksilik ligandları çalıştık. Bileşikler, Gaussian Program kullanılarak B3LYP / 6-311G(d,p) ve B3LYP / 6-311 ++ G(d,p) teorisi ile hesaplanmıştır. Tüm istatistiksel analizler sırasıyla; Mat Lab 7.9 ve SPSS 20.0 adı verilen iki farklı yazılım kullanılarak gerçekleştirilmiştir. Gd (III) komplekslerinin kararlılık sabitlerinin tahmini için 37 poliaminopolikarboksilik ligandlarının için EHOMO, ELUMO, EHOMO ve ELUMO arasındaki enerji farkı (E), iyonlaşma enerjisi (IE), mutlak elektronegatiflik (χ), mutlak sertlik (η), yumuşaklık (σ) gibi elektronik ve moleküler özellikler nötr moleküller için gaz fazı için DFT/B3LYP/6-311G(d,p) ve 6-311++ G(2d,2p) yöntemleri ile hesaplanmıştır.

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Cite This Article

BAŞARAN, M. A., SARAÇOĞLU, M., KANDEMİRLİ, F., SAYINER, H. S., KANDEMİRLİ, S. G. (2022). The Quantum Chemical and QSAR Studies for the Development of MRI Contrast. Erciyes Üniversitesi Fen Bilimleri Enstitüsü Dergisi, Cilt: 35 - Sayı: 1, 52–78. https://ajindex.com/articles/503239

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