期刊
JOURNAL OF MATERIALS CHEMISTRY
卷 21, 期 5, 页码 1373-1381出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c0jm02517h
关键词
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资金
- National Science Foundation
- Department of Energy
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.
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