Cyclotetrahalo-p-phenylenes: simulations of halogen substituted cycloparaphenylenes and their interaction with C60.
Phys Chem Chem Phys
; 18(33): 23257-63, 2016 Aug 17.
Article
em En
| MEDLINE
| ID: mdl-27498723
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.
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01-internacional
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MEDLINE
Idioma:
En
Ano de publicação:
2016
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Article