Author/Authors
saraçoğlu, murat erciyes university - faculty of education, KAYSERI, turkey , kandemirli, sedat giray uludag university - faculty of medicine - radiology department, Bursa, Turkey , sayiner, hakan sezgin adıyaman university - faculty of medicine - department of infectious diseases, Adıyaman, Turkey , başaran, murat alper alanya alaaddin keykubat university - faculty of engineering - department of management engineering, Antalya, Turkey , kandemirli, fatma 3kastamonu university - faculty of engineering and architecture - biomedical engineering department, kastamonu, turkey
Title Of Article
The Quantum Chemical and QSAR Studies for the Development of MRI Contrast
شماره ركورد
44874
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, EHOMO, ELUMO, the energy gap between EHOMO and ELUMO (ΔE), 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.
From Page
1
NaturalLanguageKeyword
Polyamino , polycarboxylic ligands , MRI Contrast Agents , DFT , B3LYP , Quantum chemical calculations , Statistical analysis
JournalTitle
Erciyes University Journal Of The Institute Of Science and Technology
To Page
28
JournalTitle
Erciyes University Journal Of The Institute Of Science and Technology
Link To Document