Palavra-chave: SOLVENT EFFECT

TD-DFT CHEMODOSIMETERS LIGAND FIELD THEORY PYRIDINIUM N-PHENOLATE DYES ELECTRON TRANSFER COMPOSITE METHODS DIELS-ALDER MECHANISM SEMIEMPIRICAL CALCULATION HETEROCYCLIC N-DONOR LIGAND RUTHENIUM SUPRAMOLECULAR ASSEMBLY PRUSSIAN BLUE ANALOGUE ELECTRONIC STRUCTURE MONOCARBOXYLIC ACIDS CASSCF LIGAND EXCHANGE ELECTROCATALYTIC OXIDATION PKA PENTACYANIDE COMPLEX GIBBS FREE ENERGY DIRECT METHOD SILVER NANOPARTICLES IRON INTERNAL REACTION COORDINATE SILVER REACTION MECHANISM MOLECULARLY IMPRINTED POLYMER DINUCLEAR CLUSTER MOLECULAR MODELING FUNCTIONAL MONOMER METALLOPOLYMER PKA CALCULATION PSEUDOPOTENTIAL DFT KINETIC AND THERMODYNAMIC COMPETITION UV-VIS SPECTRUM TRINUCLEAR CLUSTER FUNCTIONAL MONOMER