Electrochimica Acta, Vol.56, No.2, 706-716, 2010
Interaction between nickel hydroxy phthalocyanine derivatives with p-chlorophenol: Linking electrochemistry experiments with theory
In this work the interaction between peripherally (13) substituted nickel tetrahydroxyphthalocyanines (beta-NiPc(OH)(4) and beta-Ni(O)Pc(OH)(4)) with p-chlorophenol is theoretically rationalised by performing calculations at B3LYP/6-31G(d) level. Density functional theory (DFT) and molecular orbital theory are used to calculate the condensed Fukui function for phthalocyanine derivatives and p-chlorophenol, in order to determine the reactive sites involved when p-chlorophenol is oxidized, and to compare theoretically predicted reactivity to experimentally determined electrocatalytic activity. Electrocatalytic activities of adsorbed NiPc derivatives: ads-alpha-NiPc(OH)(8)-OPGE (OPGE = ordinary poly graphite electrode), ads-alpha-NiPc(OH)(4)-OPGE and ads-beta-NiPc(OH)(4)-OPGE are compared with those of the polymerized counterparts: poly-alpha-Ni(O)Pc(OH)(8)-OPGE, poly-alpha-NiPc(OH)(4)-OPGE and poly-beta-NiPc(OH)(4)-OPGE, respectively. (C) 2010 Elsevier Ltd. All rights reserved.