Title: C-H activation in reactions of protonated hydrogen peroxide with propane
Authors : Adlhart, Christian
Uggerud, Einar
Published in : International Journal of Mass Spectrometry
Volume(Issue) : 254
Issue : 3
Pages : 189
Pages to: 196
Publisher / Ed. Institution : Elsevier
Publisher / Ed. Institution: Amsterdam
Issue Date: 1-Aug-2006
Language : Englisch / English
Subjects : Reaction mechanism; Carbocations; Hydride abstraction; Proton transfer
Subject (DDC) : 540: Chemie
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 Pr cation and two water mols., as well as demonstrating high activity for proton induced H/D exchange. The detailed mechanistic scenario has been modeled using accurate quantum chem. methods (MP2 and G3). The calcns. show that hydrogen exchange takes place via a synchronous flip-flop mechanism. Results of reactions with partially deuterated propanes demonstrate quite exceptional regioselectivity for hydride abstraction in favor of the secondary positions (2-H) compared to the primary (1-H). This observation is understood on the basis of transition state theory.
Departement: Life Sciences und Facility Management
Organisational Unit: Institut für Chemie und Biotechnologie (ICBT)
Publication type: Beitrag in wissenschaftlicher Zeitschrift / Article in scientific Journal
Type of review: Peer review (Publikation)
DOI : 10.1016/j.ijms.2006.05.018
ISSN: 1387-3806
URI: https://digitalcollection.zhaw.ch/handle/11475/2067
License (according to publishing contract) : Lizenz gemäss Verlagsvertrag / Licence according to publishing contract
Appears in Collections:Publikationen Life Sciences und Facility Management

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