Palavra-chave: CASSCF

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