HOMO-LUMO photosensitization analyses of coronene-cytosine complexes
Mahmoud Mirzaei, Amir Hossein Rasouli, Afsoon Saedi
Abstract
Photosensitization analyses of models of (–HC = CH–) n assisted coronene-cytosine complexes assigned by Cor-n-Cyt; n varying by 0, 1, 2, and 3, were investigated in this work by performing density functional theory (DFT) calculations. The investigated models were optimized and chemical descriptors were evaluated. To achieve the goal of this work, energy levels of the highest occupied and the lowest unoccupied molecular orbitals (HOMO and LUMO) were evaluated to reach the absorption energy requirement for innovating photosensitizer (PS) compounds. The models indicated that the complex formations could help the structures to participate in interactions easier than the singular models, in which HOMO-LUMO descriptors indicated lower required absorption energy for them to increase their safety for human health level. The required absorption energies of complexes with n = 0, 1, and 2, were in ultraviolet (UV) region whereas that of complex with n = 3 was moved to visible region. In this regard, the idea of new PS compounds innovation was examined here to introduce Cor-n-Cyt complexes for possible applications in photodynamic therapy (PDT).