title: Structure and bonding in beta-HMX-characterization of a trans-annular N...N interaction.
abstract: Chemical bonding in the beta-phase of the 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane (HMX) crystal based on the experimental electron density obtained from X-ray diffraction data at 20 K, and solid state theoretical calculations, has been analyzed in terms of the quantum theory of atoms in molecules. Features of the intra- and intermolecular bond critical points and the oxygen atom lone-pair locations are discussed. An unusual N...N bonding interaction across the 8-membered ring has been discovered and characterized. Hydrogen bonding, O...O and O...C intermolecular interactions are reported. Atomic charges and features of the electrostatic potential are discussed.
authors.affiliation: Department of Chemistry, University of Toledo, Toledo, Ohio 43606, USA.
authors.forename: Elizabeth A
authors.initials: EA
authors.lastname: Zhurova
authors.forename: Vladimir V
authors.initials: VV
authors.lastname: Zhurov
authors.forename: A Alan
authors.initials: AA
authors.lastname: Pinkerton
mesh_terms: D001392:Azocines / Q000737:chemistry*; D018360:Crystallography, X-Ray; D006573:Heterocyclic Compounds, 1-Ring / Q000737:chemistry*; D006860:Hydrogen Bonding; D008956:Models, Chemical; D008958:Models, Molecular; D015394:Molecular Structure; D009584:Nitrogen / Q000737:chemistry*
chemical_list: D001392:Azocines; D006573:Heterocyclic Compounds, 1-Ring; C007950:octogen; D009584:Nitrogen