A Combined Experimental and Theoretical Study of HMX (Octogen, Octahydro-1,3,5,7-Tetranitro-1,3,5,7-Tetrazocine) in the Gas Phase

✍ Scribed by Angelika Häußler; Thomas M. Klapötke; Gerhard Holl; Manfred Kaiser

• Publisher: John Wiley and Sons
• Year: 2002
• Tongue: English
• Weight: 136 KB
• Volume: 27
• Category: Article
• ISSN: 0721-3115
• DOI: 10.1002/1521-4087(200203)27:1<12::aid-prep12>3.0.co;2-j

✦ Synopsis

The structures of aand b-HMX were fully optimized and the vibrational frequencies computed at the hybrid DFT B3LYP/6-31G(d, p) level of theory. The DCI mass spectrum of HMX using ammonia (NH 3 ) as a ™soft∫ ionising gas is reported. Field desorption mass spectrometry (FD) was used because of the high molecular intensities and low fragmentation. The FD spectrum shows only one significant peak at m/e 297 due to the protonated molecular ion [M H] . These observations clearly establish that under the conditions of CI and FD mass spectrometry experiments HMX is present in the gas phase (without decomposition) prior to the chemical ionisation.