“…The geometries of the complexes in ground state were fully optimized using density functional theory (DFT) with the B3LYP hybrid exchange correlation functional. [33] The DFT (TD-DFT) calculations were performed on the subsequent structures by using the same method to understand the absorption transition. Through these calculations, a ''double-ζ'' quality basis set (LANL2DZ) was employed for Cu and I atoms, and C, H, O, N and P were described by 6-31G(d,p) basis set.…”