Title Of Article
Molecular Structure and Electronic Properties of Diatrizoate, Ioxaglate ContrastCompounds
شماره ركورد
44910
Abstract
The optimization of 2,4,6 tri-iodobenzene, diatrizoate and, ioxaglatecontrast agent was done in order to calculate the energetic behavior and dipolemoment of the title compounds in the gas phase and in solution phases. The totalenergy for different orbital transitions, the energy gap between HOMO and LUMO,electro-negativity, chemical hardness, softness, electrophilicity index and dipolemoment has been calculated with B3LYP/cep-4g, B3LYP/cep- B3LYP/31g,B3LYP/cep- B3LYP/121g and B3LYP/lanl2dz levels. The four important molecularorbitals (MO) for the title molecule: the second-highest and highest occupied MOsand the lowest and the second-lowest unoccupied MOs which were denoted asHOMO-1, HOMO, LUMO, and LUMO+1, respectively reflect measure of electrontransition and are the critical parameters in determining molecular electricaltransport properties.
From Page
204
NaturalLanguageKeyword
Contrast agents 1 , HOMO , LUMO 2 , Electro , negativity 3 , Chemical hardness 4 , Chemical softness 5
JournalTitle
Erciyes University Journal Of The Institute Of Science and Technology
To Page
212
JournalTitle
Erciyes University Journal Of The Institute Of Science and Technology
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