A quantum chemical study on the electrochemical behaviour and solid phase microextraction of pyrogallol at an aluminum-8-hydroxylquinonoline modified carbon paste electrode
Abstract
Quantum chemistry calculations were performed with PM6 in MOPAC2012 software based on the molecular cluster models of a piece of graphene including 38 carbon atoms, 8-hydroxylquinoline-aluminum complexes and pyrogallol in vacuum conditions. The calculation results show that all the molecular cluster models are thermodynamically stable with negative reaction free energy changes. The frontier orbital analysis shows an electron transfer induced electrochemical catalytic mechanism. The descriptor of an exchangeable electron well describes the catalytic behavior of pyrogallol at the modified CPE with a 55.7% oxidation peak current and a linear relationship between the calculated frontier orbital energies and oxidation peak potentials.
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