Structural analysis and electronic properties of transition metal ions (Ni 2+, Fe 2+, Mn + and Co plus ) with psoralen biomolecule as an anticancer drug

Structural analysis and electronic properties of transition metal ions (Ni2+, Fe2+, Mn+ and Co+) with psoralen biomolecule as an anticancer drug are investigated in a study. The objective of the current work is to evaluate the cation- π interactions on the selected complexes by energetic, electronic, geometric, spectroscopic and topological parameters. To gain more insight into the stability and reactivity of the considered complexes, the properties of molecular orbitals such as the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO) and their energy gap are analyzed. The aromaticity of aromatic rings during the complexation is estimated by a geometry-based index.