Ab-initio calculations were performed in the Density Functional Theory (DFT) approximation using the Linear Combination of Atomic Orbitals (LCAO) formalism. Then, the molecular orbitals were expanded in Gaussian Atomic Orbital (GAO) functions centred in the nuclei. HOMO–LUMO analysis is obtained from...
This method should be advantageous over FRAP (ferric reducing antioxidant power) since the redox chemistry of copper(II) -as opposed to that of chemically inert high-spin ferric ion having half-filled d-orbitals in its electronic configuration- should involve faster kinetics. The bis(neocuproine)...