Correlating theory with experimental data on the effect of symmetry on the electrocatalytic behaviour of Co phthalocyanines

An account on the synthesis of an unsymmetrically substituted cobalt phthalocyanine, 2-(4-carboxyphenoxy)-9,16,23-tri-tert-butyl-phthalocyaninato-cobalt(II) (complex 1) and its symmetric counterpart, 2,9,16,23-tetra-tert-butylphthalocyanine (II) 2) is provided in this work. The complexes reported were applied electrooxidation hydrazine with a glassy carbon electrode serving as support for electrocatalysts. In comparing two, complex 1 produced more favourable result higher peak current. A further assessment reactivity was carried out using theoretical calculations. Using density functional theory method, electronic parameters including gap between highest occupied molecular orbital lowest unoccupied orbital, electrophilicity (ω), electronegativity (χ), chemical softness (S) hardness (η) determined. results deemed reactive structure it had values both electrophilicity. donor–acceptor (ηDA) also found to be alignment experimental lower oxidation potential ηDA value.