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

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Atıf İçin Kopyala

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

Erciyes Üniversitesi Fen Bilimleri Enstitüsü Dergisi, cilt.35, sa.1, ss.50-76, 2019 (Hakemli Dergi)

• Yayın Türü: Makale / Tam Makale
• Cilt numarası: 35 Sayı: 1
• Basım Tarihi: 2019
• Dergi Adı: Erciyes Üniversitesi Fen Bilimleri Enstitüsü Dergisi
• Derginin Tarandığı İndeksler: TR DİZİN (ULAKBİM)
• Sayfa Sayıları: ss.50-76
• Erciyes Üniversitesi Adresli: Evet

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.