Year 2019, Volume 35, Issue 1, Pages 50 - 76 2019-04-30

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

Murat Saracoglu [1] , Sedat Giray Kandemirli [2] , Hakan Sezgin Sayiner [3] , Murat Alper Başaran [4] , Fatma Kandemirli [5]

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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.
Polyamino-polycarboxylic ligands, MRI Contrast Agents, DFT, B3LYP, Quantum chemical calculations
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Primary Language tr
Subjects Engineering
Journal Section Article
Authors

Author: Murat Saracoglu (Primary Author)
Institution: ERCIYES UNIVERSITY
Country: Turkey


Author: Sedat Giray Kandemirli
Institution: ULUDAĞ ÜNİVERSİTESİ

Author: Hakan Sezgin Sayiner
Institution: ADIYAMAN ÜNİVERSİTESİ

Author: Murat Alper Başaran
Institution: ALANYA ALAADDİN KEYKUBAT ÜNİVERSİTESİ

Author: Fatma Kandemirli

Dates

Publication Date: April 30, 2019

Bibtex @research article { erciyesfen504001, journal = {Erciyes Üniversitesi Fen Bilimleri Enstitüsü Fen Bilimleri Dergisi}, issn = {1012-2354}, address = {Erciyes University}, year = {2019}, volume = {35}, pages = {50 - 76}, doi = {}, title = {The Quantum Chemical and QSAR Studies for the Development of MRI Contrast}, key = {cite}, author = {Saracoglu, Murat and Kandemirli, Sedat Giray and Sayiner, Hakan Sezgin and Başaran, Murat Alper and Kandemirli, Fatma} }
APA Saracoglu, M , Kandemirli, S , Sayiner, H , Başaran, M , Kandemirli, F . (2019). The Quantum Chemical and QSAR Studies for the Development of MRI Contrast. Erciyes Üniversitesi Fen Bilimleri Enstitüsü Fen Bilimleri Dergisi, 35 (1), 50-76. Retrieved from http://dergipark.org.tr/erciyesfen/issue/44838/504001
MLA Saracoglu, M , Kandemirli, S , Sayiner, H , Başaran, M , Kandemirli, F . "The Quantum Chemical and QSAR Studies for the Development of MRI Contrast". Erciyes Üniversitesi Fen Bilimleri Enstitüsü Fen Bilimleri Dergisi 35 (2019): 50-76 <http://dergipark.org.tr/erciyesfen/issue/44838/504001>
Chicago Saracoglu, M , Kandemirli, S , Sayiner, H , Başaran, M , Kandemirli, F . "The Quantum Chemical and QSAR Studies for the Development of MRI Contrast". Erciyes Üniversitesi Fen Bilimleri Enstitüsü Fen Bilimleri Dergisi 35 (2019): 50-76
RIS TY - JOUR T1 - The Quantum Chemical and QSAR Studies for the Development of MRI Contrast AU - Murat Saracoglu , Sedat Giray Kandemirli , Hakan Sezgin Sayiner , Murat Alper Başaran , Fatma Kandemirli Y1 - 2019 PY - 2019 N1 - DO - T2 - Erciyes Üniversitesi Fen Bilimleri Enstitüsü Fen Bilimleri Dergisi JF - Journal JO - JOR SP - 50 EP - 76 VL - 35 IS - 1 SN - 1012-2354- M3 - UR - Y2 - 2019 ER -
EndNote %0 Erciyes Üniversitesi Fen Bilimleri Enstitüsü Fen Bilimleri Dergisi The Quantum Chemical and QSAR Studies for the Development of MRI Contrast %A Murat Saracoglu , Sedat Giray Kandemirli , Hakan Sezgin Sayiner , Murat Alper Başaran , Fatma Kandemirli %T The Quantum Chemical and QSAR Studies for the Development of MRI Contrast %D 2019 %J Erciyes Üniversitesi Fen Bilimleri Enstitüsü Fen Bilimleri Dergisi %P 1012-2354- %V 35 %N 1 %R %U
ISNAD Saracoglu, Murat , Kandemirli, Sedat Giray , Sayiner, Hakan Sezgin , Başaran, Murat Alper , Kandemirli, Fatma . "The Quantum Chemical and QSAR Studies for the Development of MRI Contrast". Erciyes Üniversitesi Fen Bilimleri Enstitüsü Fen Bilimleri Dergisi 35 / 1 (April 2019): 50-76.
AMA Saracoglu M , Kandemirli S , Sayiner H , Başaran M , Kandemirli F . The Quantum Chemical and QSAR Studies for the Development of MRI Contrast. Erciyes Üniversitesi Fen Bilimleri Enstitüsü Fen Bilimleri Dergisi. 2019; 35(1): 50-76.
Vancouver Saracoglu M , Kandemirli S , Sayiner H , Başaran M , Kandemirli F . The Quantum Chemical and QSAR Studies for the Development of MRI Contrast. Erciyes Üniversitesi Fen Bilimleri Enstitüsü Fen Bilimleri Dergisi. 2019; 35(1): 76-50.