Title

Enthalpies of Formation of Nitrobuckminsterfullerenes: Extrapolation to C60(NO2)60

Document Type

Article

Publication Date

6-15-2008

Publication Title

Journal of Molecular Structure - THEOCHEM

Abstract

As with polynitrocubanes, new high-energy materials will be the likely result of bonding multiple nitro groups to a buckminsterfullerene (C60) backbone. Here, we present a series of semi-empirical calculations on nitrofullerenes of varying nitro content. Enough nitrofullerene molecules were calculated to allow an extrapolation to pernitrobuckminsterfullerene, or C60(NO2)60.

DOI

10.1016/j.theochem.2008.02.030

Volume

858

Issue

1-3