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Structural and thermochemical properties, and energetics of C-8(NO2)(8) and C-20(NO2)(4n) (n=0-4)
Date
2009-10-01
Author
Pekoez, Rengin
Erkoç, Şakir
Metadata
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This work is licensed under a
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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).
Subject Keywords
General Physics and Astronomy
,
General Materials Science
,
General Computer Science
,
Mechanics of Materials
,
General Chemistry
,
Computational Mathematics
URI
https://hdl.handle.net/11511/57463
Journal
COMPUTATIONAL MATERIALS SCIENCE
DOI
https://doi.org/10.1016/j.commatsci.2009.04.020
Collections
Department of Physics, Article