Structure and Bonding in β-HMX-Characterization of a Trans-Annular N∙∙∙N Interaction.
Chemical bonding in the β-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 molecule...
| Publicado en: | Journal of the American Chemical Society Vol. 129; no. 45; pp. 13887 - 13894 |
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| Autores principales: | , , |
| Formato: | Artículo |
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American Chemical Society
11/14/2007
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| Acceso en línea: | Ver este registro en EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=27630736&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 27630736 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 00027863 ACS jtl: Journal of the American Chemical Society issn: 00027863 maglogo: N pubinfo: dt: 11/14/2007 vid: 129 iid: 45 pid: 997 pub: American Chemical Society artinfo: ui: 27630736 10.1021/ja073801b ppf: 13887 ppct: 7 formats: tig: atl: Structure and Bonding in β-HMX-Characterization of a Trans-Annular N∙∙∙N Interaction. aug: au: Zhurova, Elizabeth A. Zhurov, Vladimir V. Pinkerton, A. Alan affil: Department of Chemistry, University of Toledo, Toledo, Ohio 43606 su: Chemical bonds Chemical structure Electron distribution Optical diffraction X-ray diffraction Quantum theory Electrostatics sug: subj: Chemical bonds Chemical structure Electron distribution Optical diffraction X-ray diffraction Quantum theory Electrostatics ab: Chemical bonding in the β-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. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2007 holdings: @attributes: islocal: N |
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