title: Introducing NOB-NOBs: nitrogen-oxygen-boron cycles with potential high-energy properties.
abstract: As a follow-up on a study of a family of boron-oxygen-nitrogen compounds composed of two datively bonded B-O-N backbones, we investigate a similar series of compounds that have similar fragments but are covalently bonded. B3LYP/6-31G(d,p) quantum mechanical calculations have been performed to determine the minimum-energy geometries, vibrational frequencies, and thermochemical properties of the parent compound and a series of nitro-substituted derivatives. Our results indicate that some of the derivatives have at least appropriate thermodynamics for possible high-energy materials, in some cases being favorable over similar dimeric compounds with coordinate covalent B-N bonds.
authors.affiliation: Department of Chemistry, Cleveland State University, 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*; D008958:Models, Molecular; D009584:Nitrogen / Q000737:chemistry*; D010100:Oxygen / Q000737:chemistry*; D011789:Quantum Theory; D013055:Spectrophotometry, Infrared; D013816:Thermodynamics; D014732:Vibration
chemical_list: D009584:Nitrogen; D001895:Boron; D010100:Oxygen