TY - JOUR
T1 - BON-BONs: Cyclic Molecules with a Boron-Oxygen-Nitrogen Backbone. Computational Studies of Their Thermodynamic Properties
AU - Lawong, Aloysus K.
N1 - Lawong, A. K.; Ball, D. W. BON-BONs: cyclic molecules with a boron-oxygen-nitrogen backbone. Computational studies of their thermodynamic properties. Journal of Molecular Modeling 2012, 18, 1661-1666.
PY - 2012/4/1
Y1 - 2012/4/1
N2 - Although they were first reported in 1963, molecules with a boron-oxygen-nitrogen dimeric backbone do not seem to have been investigated seriously in terms of thermodynamic properties. Here we report on the calculated structures and properties, including thermodynamics, of several so-called “BON-BON” molecules. With the popularity of nitrogen-containing substituents on new high-energy materials, nitro-substituted BON-BONs were a focus of our investigation. A total of 42 BON-BON molecules were evaluated, and thermochemical analysis shows a decrease in the specific enthalpy of combustion or decomposition with increasing NO 2 content, consistent with other systems.
AB - Although they were first reported in 1963, molecules with a boron-oxygen-nitrogen dimeric backbone do not seem to have been investigated seriously in terms of thermodynamic properties. Here we report on the calculated structures and properties, including thermodynamics, of several so-called “BON-BON” molecules. With the popularity of nitrogen-containing substituents on new high-energy materials, nitro-substituted BON-BONs were a focus of our investigation. A total of 42 BON-BON molecules were evaluated, and thermochemical analysis shows a decrease in the specific enthalpy of combustion or decomposition with increasing NO 2 content, consistent with other systems.
KW - B3LYP calculations; BON-BON molecules; High energy materials
UR - https://engagedscholarship.csuohio.edu/scichem_facpub/63
U2 - 10.1007/s00894-011-1193-2
DO - 10.1007/s00894-011-1193-2
M3 - Article
VL - 18
JO - Journal of Molecular Modeling
JF - Journal of Molecular Modeling
ER -