Author/Authors
kandemirli, giray sedat university of lowa - roy carver college of medicine - department of radiology, USA , yilmazer, m. izzettin erciyes university - faculty of education educational sciences, KAYSERI, turkey , kandemirli, fatma 3kastamonu university - faculty of engineering and architecture - biomedical engineering department, kastamonu, turkey , saraçoğlu, murat erciyes university - faculty of education, mathematics and science education, KAYSERI, turkey
Title Of Article
Theoretical B3LYP Study on Electronic Structure of Contrast Agent Iopromide
شماره ركورد
44937
Abstract
The molecular structure of iopromide was determined by DFT calculations at B3LYP/CEP-121G and PBE/TZP levels. Electronic, structural, and thermodynamic properties, magnetic moment, static and dynamic polarizability (α and Δα) and hyperpolarizability (β, γ) of iopromide compound were determined by using B3LYP method with the CEP-4G, CEP-31G, CEP-121G, DGDZVP and LANL2DZ basis sets in gas phase and different solvents such as chloroform, acetic acid, ethanol, DMF, DMSO, water with the assistance of Gaussian 09 software. The effect of solvent on parameters has been studied. Time dependent density functional theory (TD-DFT) has also been used to calculate the optical absorption spectrum of iopromide in gas phase and in different solvents.
From Page
443
NaturalLanguageKeyword
Iopromide , DFT , B3LYP , Quantum chemical calculations.
JournalTitle
Erciyes University Journal Of The Institute Of Science and Technology
To Page
455
JournalTitle
Erciyes University Journal Of The Institute Of Science and Technology
Link To Document