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

Year 2020, Volume: 36 Issue: 2, 204 - 213, 17.08.2020

Fatma Aldibashi , Sedat Kandemirli , Fatma Kandemirli

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

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