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Structural and thermochemical properties, and energetics of C-8(NO2)(8) and C-20(NO2)(4n) (n=0-4)

Pekoez, Rengin
Erkoç, Şakir
Density-functional-theory calculations, at the B3LYP level with the 6-31 G basis set, have been performed to investigate the structural and electronic properties of octanitrocubane, C-8(NO2)(8), and polynitrofullerenes of type C-20(NO2)(4n) with n = 0-4, in their ground states. Having determined their energetically optimized geometric structures, energetics, and vibrational frequencies, we have calculated the enthalpies of combustion and decomposition of these molecules. Extrapolating from the so-obtained data, we have also estimated, as a by-product, the enthalpy values Of C-20(NO2)(20).