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Issue 5, 2011
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Carbon nanotubes from short hydrocarbon templates. Energy analysis of the Diels–Alder cycloaddition/rearomatization growth strategy

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Abstract

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.

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

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Publication details

The article was received on 03 Aug 2010, accepted on 08 Oct 2010 and first published on 26 Oct 2010


Article type: Paper
DOI: 10.1039/C0JM02517H
Citation: J. Mater. Chem., 2011,21, 1373-1381
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    Carbon nanotubes from short hydrocarbon templates. Energy analysis of the Diels–Alder cycloaddition/rearomatization growth strategy

    E. H. Fort and L. T. Scott, J. Mater. Chem., 2011, 21, 1373
    DOI: 10.1039/C0JM02517H

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