The regioselectivity of addition to carbon nanotube segments.
Calculations (AM1) demonstrate that Clar's valence bond model predicts the long-range reactivity patterns of hydrogenation of carbon nanotube (CNT) segments. CNT segments behave as other polycyclic aromatic hydrocarbons--hydrogenation of double bonds is energetically preferred over hydrogenation of aromatic sextets. The frontier molecular orbitals of CNT segments have greatest amplitude at the double bonds, suggesting that Clar's model also predicts kinetic reactivity.
Ormsby
Jason L
JL
Department of Chemistry, University of Nevada, Reno, Nevada 89577, USA.
King
Benjamin T
BT