Carbon nanotubes from short hydrocarbon templates. Energy analysis of the Diels–Alder cycloaddition/rearomatization growth strategy

Molecular orbital calculations at the AM1 and B3LYP/6-31G* levels of theory have been used to analyze the Diels-Alder cycloaddition/rearomatization strategy for growing uniform diameter, single-chirality carbon nanotubes from short hydrocarbon templates (aromatic belts and hemispherical end-caps) by...

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Bibliographic Details
Published inJournal of materials chemistry Vol. 21; no. 5; pp. 1373 - 1381
Main Authors Fort, Eric H., Scott, Lawrence T.
Format Journal Article
LanguageEnglish
Published 01.01.2011
Subjects
Belts
Carbon nanotubes
Cycloaddition
Hydrocarbons
Nanocomposites
Nanomaterials
Nanostructure
Strategy
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Summary:Molecular orbital calculations at the AM1 and B3LYP/6-31G* levels of theory have been used to analyze the Diels-Alder cycloaddition/rearomatization strategy for growing uniform diameter, single-chirality carbon nanotubes from short hydrocarbon templates (aromatic belts and hemispherical end-caps) by metal-free chemical methods. Bay regions on the rim of a [10,10]nanotube end-cap (15) are predicted to exhibit Diels-Alder reactivity comparable to that of bay regions in planar polyarenes that have previously been transformed into new benzene rings by reactions with "masked acetylene" dienophiles. The Diels-Alder reactivity of nanotube template rims was found to be relatively unaffected by the presence or absence of a cap on the other end.
Bibliography:ObjectType-Article-2
SourceType-Scholarly Journals-1
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ISSN:0959-9428
1364-5501
DOI:10.1039/C0JM02517H