The Quantum Chemical and QSAR Studies for the Development of MRI Contrast
| Autor: | SARACOGLU, Murat, KANDEMİRLİ, Sedat Giray, SAYİNER, Hakan Sezgin, BAŞARAN, Murat Alper, KANDEMİRLİ, Fatma |
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| Jazyk: | turečtina |
| Rok vydání: | 2018 |
| Předmět: | |
| Zdroj: | Volume: 35, Issue: 1 50-76 Erciyes Üniversitesi Fen Bilimleri Enstitüsü Fen Bilimleri Dergisi |
| ISSN: | 1012-2354 |
| Popis: | Wehave studied polyamino-polycarboxylic ligands to determine the stability of thecompounds. 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 wasconducted employing two different soft wares called Mat Lab 7.9 and SPSS 20.0,respectively. The electronic and molecularproperties, such as the polarizability, EHOMO, ELUMO, theenergy gap between EHOMO and ELUMO (DE), İonization energy (IE), absolute electronegativity(χ), absolute hardness (η), softness (σ), of 37 polyamino-polycarboxylicligands for prediction of stability constants of Gd(III) complexes were calculated with the DFT/B3LYP/6-311G(d,p) and6-311++G(2d,2p) methods for gas phase for neutral molecules. |
| Databáze: | OpenAIRE |
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