The syn dimer of cyclobutadiene (tricyclo[4.2.0.0(2.5)]octa-3,7-diene, TOD) is subjected to ionization under different conditions and the resulting species are probed by optical and ESR spectroscopy. By means of quantum chemical modelling of the potential energy surfaces and the optical spectra, it
The Radical Cation of anti-Tricyclooctadiene and Its Rearrangement Products
β Scribed by Thomas Bally; Stefan Bernhard; Stephan Matzinger; Leo Truttmann; Zhendong Zhu; Jean-Luc Roulin; Andrzej Marcinek; Jerzy Gebicki; Ffrancon Williams; Guo-Fei Chen; Heinz D. Roth; Torsten Herbertz
- Publisher
- John Wiley and Sons
- Year
- 2000
- Tongue
- English
- Weight
- 194 KB
- Volume
- 6
- Category
- Article
- ISSN
- 0947-6539
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Mass-spectrometric experiments were combined with ab 49.5 kcal mol -1 and 64.2 kcal mol -1 , respectively. Adiabatic ionization of 2 (IE a = 9.15 eV) yields 2 β’+ , which is 21.4 kcal initio calculations to explore the cationic and neutral [H 3 ,N,O] β’+/0 potential energy surfaces and relevant anioni