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C—H bond energy of the triphenylene radical cation: a photoionization mass spectrometry study

✍ Scribed by Ling, Yun; Lifshitz, Chava

Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
313 KB
Volume
32
Category
Article
ISSN
1076-5174

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✦ Synopsis

Unimolecular fragmentations of the triphenylene radical cation were studied by photoionization mass spectrometry in the vacuum UV region and by RRKM/QET calculations. The vibrational frequencies of the triphenylene neutral and its radical cation were calculated by density functional theory. The major reactions observed were parallel Hã nd losses. Activation parameters were deduced for the reactions. The loss reaction is characterized by a H 2 Hl oose transition state, whereas the elimination has a much tighter transition state. The following heats of H 2 formation were deduced :

The CÈH bond dissociation energy in the triphenylene radical cation is 3.73 » 0.2 eV (359.9 » 20 kJ mol-1). The e †ect of the triphenylene structure on the CÈH bond dissociation energy deduced for the triphenylene radical cation is discussed.

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