- Title
- Interaction between nickel hydroxy phthalocyanine derivatives with p-chlorophenol
- Creator
- Khene, Samson, Lobb, Kevin A, Nyokong, Tebello
- Subject
- To be catalogued
- Date
- 2010
- Type
- text
- Type
- article
- Identifier
- http://hdl.handle.net/10962/248461
- Identifier
- vital:51688
- Identifier
- 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.
- Format
- computer, online resource, application/pdf, 1 online resource (11 pages), pdf
- Publisher
- Elsevier
- Language
- English
- Relation
- Electrochimica Acta, Khene, S., Lobb, K. and Nyokong, T., 2010. Interaction between nickel hydroxy phthalocyanine derivatives with p-chlorophenol: Linking electrochemistry experiments with theory. Electrochimica acta, 56(2), pp.706-716, Electrochimica Acta volume 56 number 2 p. 706 2010 1873-3859
- Rights
- Publisher
- Rights
- Use of this resource is governed by the terms and conditions of the Elsevier Terms and Conditions Statement (https://www.elsevier.com/legal/elsevier-website-terms-and-conditions)
- Rights
- Closed Access
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Collections
Khene, Samson Mielie (Assoc Prof)
RU DST/NRF SARChI for Medicinal Chemistry and Nanotechnology
Nyokong, Tebello (Distinguished Professor)
Lobb, Kevin Allan (Assoc Prof)
RU Department of Chemistry
SDG 03. Good Health and Well-Being
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|---|---|---|---|---|---|---|---|
| View Details Download | SOURCE1 | Interaction between nickel hydroxy phthalocyanine derivatives with p-chlorophenol.pdf | 656 KB | Adobe Acrobat PDF | View Details Download |