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Issue 33, 2016
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Cyclotetrahalo-p-phenylenes: simulations of halogen substituted cycloparaphenylenes and their interaction with C60

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Abstract

Density functional calculations are used to study the role of edge-functionalization on the structure and electronic properties of cycloparaphenylene (CPPs) containing from six to twenty benzenoid rings. We substitute hydrogen by the halogens fluorine, chlorine and bromine. The resultant Cyclotetrahalo-p-phenylenes are compared with their hydrogenated equivalents, related linear paraphenyl and fluoro-paraphenyl polymers, and functionalised armchair edges in graphene nanoribbons. Notably we consider both structural and electronic evolution. Finally we examine C60@[10]CPP, i.e. C60 encapsulated within [10]CPP, with the various ring terminations. The effect of halogenation on electronic level position around the gap strongly affects their capacity to form donor–acceptor pairs with fullerenes.

Graphical abstract: Cyclotetrahalo-p-phenylenes: simulations of halogen substituted cycloparaphenylenes and their interaction with C60

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Publication details

The article was received on 18 May 2016, accepted on 22 Jul 2016 and first published on 22 Jul 2016


Article type: Paper
DOI: 10.1039/C6CP03376H
Citation: Phys. Chem. Chem. Phys., 2016,18, 23257-23263
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    Cyclotetrahalo-p-phenylenes: simulations of halogen substituted cycloparaphenylenes and their interaction with C60

    J. Rio, D. Erbahar, M. Rayson, P. Briddon and C. P. Ewels, Phys. Chem. Chem. Phys., 2016, 18, 23257
    DOI: 10.1039/C6CP03376H

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