Computational study of the concerted gas-phase triple dissociations of 1,3,5-triazacyclohexane and its 1,3,5-trinitro derivative (RDX)
✍ Scribed by Habibollahzadeh, Dariush; Grodzicki, Michael; Seminario, Jorge M.; Politzer, Peter
- Book ID
- 120385579
- Publisher
- American Chemical Society
- Year
- 1991
- Tongue
- English
- Weight
- 895 KB
- Volume
- 95
- Category
- Article
- ISSN
- 0022-3654
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## Abstract A simple and sensitive method has been developed using preconcentration technique solid phase microextraction (SPME) and analytical technique HPLC‐UV for the determination of octahydro‐1,3,5,7‐tetranitro‐1,3,5,7‐tetrazocine (HMX) and hexahydro‐1,3,5‐trinitro‐1,3,5‐triazine (RDX) from th
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 hig