Molecular structure and electronic properties of diatrizoate, ioxaglate contrast compounds by quantum chemical calculations

Authors : Fatma ALDİBASHİ, Sedat KANDEMİRLİ, Fatma KANDEMİRLİ

Pages : 204-213

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Publication Date : 2020-08-17

Article Type : Research Paper

Abstract :The optimization of 1,3,5 tri-iodobenzene, diatrizoate, ioxaglate contrast agent was done in order to calculate the energetic behaviour and dipole moment of the title compound in gas phase and in solution phases The total energy for different orbital transitions, energy gap between HOMO and LUMO, electro-negativity, chemical hardness, softness, electrophilicity index and dipole moment have been calculated with B3LYP/cep-4g, B3LYP/cep- B3LYP/31g, B3LYP/cep- B3LYP/121g and B3LYP/lanl2dz levels. The four important molecular orbitals (MO) for the title molecule: the second highest and highest occupied MOs and the lowest and the second lowest unoccupied MOs which were denoted as HOMO-1, HOMO, LUMO and LUMO+1, respectively are the critical parameter in determining molecular electrical transport properties because it is a measure of electron transition.  
Keywords : contrast agents, HOMO, LUMO, electro negativity, chemical hardness