Mass spectrometry of tert-butylnaphthalenes - A comparison with the unimolecular fragmentation of tert-butylbenzene

European Journal of Mass Spectrometry

Volumn 3, Issue 4, 1997, Pages 271-280

  Weniger, K ^a   Kleimann, J ^a   Grutzmacher H Fr ^a  

^a BIELEFELD UNIVERSITY   (Germany)

Author keywords

Deuterium labelling; Fragmentation mechanism; Kinetic energy release; Metastable ions; Rearrangement; tert butylarene

Indexed keywords

EID: 0001625117     PISSN: 14690667     EISSN: None     Source Type: Journal    
DOI: 10.1255/ejms.23     Document Type: Review

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23. 15
24. Semi-empirical AMI calculations were performed using the program packages Hyperchem, version 4.5. Hypercube Inc. (1995) or MOPAC.
25. In principle, the primary carbenium ion t could arise also from the benzylic ion p by a single 1,3-H shift but the activation barrier for this process, calculated by AM1, is very large.