13 C and 15 N NMR spectra of high-energy polyazidocyanopyridines
Copyright © 2016 John Wiley & Sons, Ltd.
| Veröffentlicht in: | Magnetic resonance in chemistry : MRC. - 1985. - 55(2017), 2 vom: 01. Feb., Seite 99-105 |
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| Weitere Verfasser: | , |
| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2017
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| Zugriff auf das übergeordnete Werk: | Magnetic resonance in chemistry : MRC |
| Schlagworte: | Journal Article 13C and 15N NMR GIAO-DFT calculations azidopyridines cyanopyridines energy materials primary explosives |
| Zusammenfassung: | Copyright © 2016 John Wiley & Sons, Ltd. 13 C and 15 N NMR spectra of high-energy 2,4,6-triazidopyridine-3,5-dicarbonitrile, 2,3,5,6-tetraazidopyridine-4-carbonitrile and 3,4,5,6-tetraazidopyridine-2-carbonitrile are reported. The assignment of signals in the spectra was performed on the basis of density functional theory calculations. The molecular geometries were optimized using the M06-2X functional with the 6-311+G(d,p) basis set. The magnetic shielding tensors were calculated by the gauge-independent atomic orbital method with the Tao-Perdew-Staroverov-Scuseria hybrid functional known as TPSSh. In all the calculations, a polarizable continuum model was used to simulate solvent effects. This approach provided accurate predictions of the 13 C and 15 N chemical shifts for all the three compounds despite complications arising due to non-coplanar arrangement of the azido groups in the molecules. It was found that the 15 N chemical shifts of the Nα atoms in the azido groups of 2,4,6-triazidopyridines correlate with the 13 C chemical shifts of the carbon atoms attached to these azido groups. Copyright © 2016 John Wiley & Sons, Ltd |
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| Beschreibung: | Date Completed 05.03.2018 Date Revised 05.03.2018 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1097-458X |
| DOI: | 10.1002/mrc.4495 |