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

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Erciyes Üniversitesi Fen Bilimleri Enstitüsü Dergisi
Volume:35 Issue:1
The Quantum Chemical and QSAR Studies for the Development of MRI Contrast

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

Authors : Murat SARACOGLU, Sedat Giray KANDEMİRLİ, Hakan Sezgin SAYİNER, Murat Alper BAŞARAN, Fatma KANDEMİRLİ

Pages : 50-76

View : 35 | Download : 11

Publication Date : 2019-04-30

Article Type : Research Paper

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, 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.
Keywords : Polyamino polycarboxylic ligands, MRI Contrast Agents, DFT, B3LYP, Quantum chemical calculations

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