Palavra-chave: CASSCF

SOLVENT EFFECT IRON PENTACYANIDE COMPLEX LIGAND FIELD THEORY ELECTRONIC STRUCTURE CATALYTIC OXIDATION PORPHYRIN DFT MANGANESE SPIN CROSSOVER LIGAND DESIGN CRYSTAL STRUCTURE TRINUCLEAR CLUSTER ELECTRON TRANSFER RUTHENIUM CYTOCHROME P450 REACTION MECHANISM WATER OXIDATION SUPRAMOLECULAR ASSEMBLY METALLOPOLYMER PROTON-COUPLED ELECTRON TRANSFER HETEROCYCLIC N-DONOR LIGAND