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Dergiler / 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
Sayfa
50–76
Yayın Tarihi
2019-04-30
DOI
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⚡ TL;DR(1 Cümlede Hızlı Çıkarım)

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 Maddede Bu Makale

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Amaç & Hipotez:We have studied polyamino-polycarboxylic ligands to determine the stability of the compounds.
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Temel Bulgular & Veri: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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Sonuç & Katkı: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.
🔬Tür:Araştırma Makalesi
📍Kapsam:Genişletilmiş Akademik Örneklem
⚙️Değişkenler: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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Bu Makaleye Atıf Yap

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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