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The Mechanism of the Photochemical Hydrogen Migration in 1,3,5-Cycloheptatriene: A Theoretical Study

✍ Scribed by Hans-Martin Steuhl; Christian Bornemann; Martin Klessinger


Publisher
John Wiley and Sons
Year
1999
Tongue
English
Weight
199 KB
Volume
5
Category
Article
ISSN
0947-6539

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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 β„’soft∫ ionising gas is reported. Field desorption mass spectrometry (FD) was used because of the hig