title: BON-BONs: cyclic molecules with a boron-oxygen-nitrogen backbone. Computational studies of their thermodynamic properties.
abstract: 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.
authors.affiliation: Department of Chemistry, Cleveland State University, 2121 Euclid Avenue, Cleveland, OH 44115, USA.
authors.forename: Aloysus K
authors.initials: AK
authors.lastname: Lawong
authors.forename: David W
authors.initials: DW
authors.lastname: Ball
mesh_terms: D001895:Boron / Q000737:chemistry; D001896:Boron Compounds / Q000737:chemistry*; D003497:Cyclic N-Oxides / Q000737:chemistry*; D008958:Models, Molecular; D015394:Molecular Structure; D009584:Nitrogen / Q000737:chemistry; D010100:Oxygen / Q000737:chemistry; D011789:Quantum Theory; D013816:Thermodynamics
chemical_list: D001896:Boron Compounds; D003497:Cyclic N-Oxides; D009584:Nitrogen; D001895:Boron; D010100:Oxygen