The quantum chemical and QSAR studies for the development of MRI contrast agents

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Saraçoğlu M., Kandemirli S. G., Sayiner H. S., Başaran M. A., Kandemirli F.

Erciyes Üniversitesi Fen Bilimleri Enstitüsü Dergisi, vol.35, no.1, pp.50-76, 2019 (Peer-Reviewed Journal)


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.