| Publication type: | Article in scientific journal |
| Type of review: | Peer review (publication) |
| Title: | C-H activation in reactions of protonated hydrogen peroxide with propane |
| Authors: | Adlhart, Christian Uggerud, Einar |
| DOI: | 10.1016/j.ijms.2006.05.018 |
| Published in: | International Journal of Mass Spectrometry |
| Volume(Issue): | 254 |
| Issue: | 3 |
| Page(s): | 189 |
| Pages to: | 196 |
| Issue Date: | 1-Aug-2006 |
| Publisher / Ed. Institution: | Elsevier |
| Publisher / Ed. Institution: | Amsterdam |
| ISSN: | 1387-3806 1873-2798 |
| Language: | English |
| Subjects: | Reaction mechanism; Carbocations; Hydride abstraction; Proton transfer |
| Subject (DDC): | 540: Chemistry |
| Abstract: | Reactions between deuterium labelled alkanes and H2OOH+ have been investigated by conducting gas phase reactions within the cell of an FT-ICR mass spectrometer. Propane is exceptional in giving off a hydride (deuteride) thereby producing the propyl cation and two water molecules, as well as demonstrating high activity for proton induced H/D exchange. The detailed mechanistic scenario has been modelled using accurate quantum chemical methods (MP2 and G3). The calculations show that hydrogen exchange takes place via a synchronous flip–flop mechanism. Results of reactions with partially deuteriated propanes demonstrate quite exceptional regioselectivity for hydride abstraction in favour of the secondary positions (2-H) compared to the primary (1-H). This observation is understood on the basis of transition state theory. |
| URI: | https://digitalcollection.zhaw.ch/handle/11475/2067 |
| Fulltext version: | Published version |
| License (according to publishing contract): | Licence according to publishing contract |
| Departement: | Life Sciences and Facility Management |
| Organisational Unit: | Institute of Chemistry and Biotechnology (ICBT) |
| Appears in collections: | Publikationen Life Sciences und Facility Management |
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Adlhart, C., & Uggerud, E. (2006). C-H activation in reactions of protonated hydrogen peroxide with propane. International Journal of Mass Spectrometry, 254(3), 189–196. https://doi.org/10.1016/j.ijms.2006.05.018
Adlhart, C. and Uggerud, E. (2006) ‘C-H activation in reactions of protonated hydrogen peroxide with propane’, International Journal of Mass Spectrometry, 254(3), pp. 189–196. Available at: https://doi.org/10.1016/j.ijms.2006.05.018.
C. Adlhart and E. Uggerud, “C-H activation in reactions of protonated hydrogen peroxide with propane,” International Journal of Mass Spectrometry, vol. 254, no. 3, pp. 189–196, Aug. 2006, doi: 10.1016/j.ijms.2006.05.018.
ADLHART, Christian und Einar UGGERUD, 2006. C-H activation in reactions of protonated hydrogen peroxide with propane. International Journal of Mass Spectrometry. 1 August 2006. Bd. 254, Nr. 3, S. 189–196. DOI 10.1016/j.ijms.2006.05.018
Adlhart, Christian, and Einar Uggerud. 2006. “C-H Activation in Reactions of Protonated Hydrogen Peroxide with Propane.” International Journal of Mass Spectrometry 254 (3): 189–96. https://doi.org/10.1016/j.ijms.2006.05.018.
Adlhart, Christian, and Einar Uggerud. “C-H Activation in Reactions of Protonated Hydrogen Peroxide with Propane.” International Journal of Mass Spectrometry, vol. 254, no. 3, Aug. 2006, pp. 189–96, https://doi.org/10.1016/j.ijms.2006.05.018.
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