Palavra-chave: CASSCF

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