Interaction between nickel hydroxy phthalocyanine derivatives with p-chlorophenol
- Khene, Samson, Lobb, Kevin A, Nyokong, Tebello
- Authors: Khene, Samson , Lobb, Kevin A , Nyokong, Tebello
- Date: 2010
- Subjects: To be catalogued
- Language: English
- Type: text , article
- Identifier: http://hdl.handle.net/10962/248461 , vital:51688 , xlink:href="https://doi.org/10.1016/j.electacta.2010.10.007"
- Description: In this work the interaction between peripherally (β) substituted nickel tetrahydroxyphthalocyanines (β-NiPc(OH)4 and β-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-α-NiPc(OH)8-OPGE (OPGE = ordinary poly graphite electrode), ads-α-NiPc(OH)4-OPGE and ads-β-NiPc(OH)4-OPGE are compared with those of the polymerized counterparts: poly-α-Ni(O)Pc(OH)8-OPGE, poly-α-NiPc(OH)4-OPGE and poly-β-NiPc(OH)4-OPGE, respectively.
- Full Text:
- Date Issued: 2010
- Authors: Khene, Samson , Lobb, Kevin A , Nyokong, Tebello
- Date: 2010
- Subjects: To be catalogued
- Language: English
- Type: text , article
- Identifier: http://hdl.handle.net/10962/248461 , vital:51688 , xlink:href="https://doi.org/10.1016/j.electacta.2010.10.007"
- Description: In this work the interaction between peripherally (β) substituted nickel tetrahydroxyphthalocyanines (β-NiPc(OH)4 and β-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-α-NiPc(OH)8-OPGE (OPGE = ordinary poly graphite electrode), ads-α-NiPc(OH)4-OPGE and ads-β-NiPc(OH)4-OPGE are compared with those of the polymerized counterparts: poly-α-Ni(O)Pc(OH)8-OPGE, poly-α-NiPc(OH)4-OPGE and poly-β-NiPc(OH)4-OPGE, respectively.
- Full Text:
- Date Issued: 2010
The effects of point of substitution on the formation of manganese phthalocyanine-based molecular materials
- Akinbulu, Isaac Adebayo, Khene, Samson, Nyokong, Tebello
- Authors: Akinbulu, Isaac Adebayo , Khene, Samson , Nyokong, Tebello
- Date: 2010
- Subjects: To be catalogued
- Language: English
- Type: text , article
- Identifier: http://hdl.handle.net/10962/249103 , vital:51778 , xlink:href="https://doi.org/10.1016/j.tsf.2010.08.145"
- Description: Molecular films of manganese phthalocyanine (MnPc) complexes, tetra-substituted with 2-diethylaminoethanethio at the peripheral (Mn(OAc)-β-TDEAETPc, 1) and non-peripheral (Mn(OAc)-α-TDEAETPc, 2) positions were formed on glassy carbon electrode by electropolymerization and electrodeposition respectively. Atomic force microscopy images confirmed the presence of the films and revealed significant morphological differences. The films exhibited an electrocatalytic activity towards the oxidation of the insecticide, bendiocarb. Hydrodynamic technique, using rotating disc electrode voltammetry, was used to investigate the kinetics of electro-oxidation of the insecticide. Morphological differences of the films significantly influenced kinetic parameters. Values of Tafel slopes, obtained from Tafel plots, suggested that catalysis of bendiocarb occurred via outer sphere mechanism.
- Full Text:
- Date Issued: 2010
- Authors: Akinbulu, Isaac Adebayo , Khene, Samson , Nyokong, Tebello
- Date: 2010
- Subjects: To be catalogued
- Language: English
- Type: text , article
- Identifier: http://hdl.handle.net/10962/249103 , vital:51778 , xlink:href="https://doi.org/10.1016/j.tsf.2010.08.145"
- Description: Molecular films of manganese phthalocyanine (MnPc) complexes, tetra-substituted with 2-diethylaminoethanethio at the peripheral (Mn(OAc)-β-TDEAETPc, 1) and non-peripheral (Mn(OAc)-α-TDEAETPc, 2) positions were formed on glassy carbon electrode by electropolymerization and electrodeposition respectively. Atomic force microscopy images confirmed the presence of the films and revealed significant morphological differences. The films exhibited an electrocatalytic activity towards the oxidation of the insecticide, bendiocarb. Hydrodynamic technique, using rotating disc electrode voltammetry, was used to investigate the kinetics of electro-oxidation of the insecticide. Morphological differences of the films significantly influenced kinetic parameters. Values of Tafel slopes, obtained from Tafel plots, suggested that catalysis of bendiocarb occurred via outer sphere mechanism.
- Full Text:
- Date Issued: 2010
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