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Dokumenttyp:
Journal Article 
Autor(en):
Eger, W. A.; Genest, A.; Rosch, N. 
Titel:
Thermal Decomposition of Branched Silanes: A Computational Study on Mechanisms 
Abstract:
The initial steps of the thermal decomposition of silanes in the gas phase were examined by DFT-B3LYP calculations, with particular attention being paid to the way in which the reactivity pattern changes with the degree of branching of the silane. Besides the established pathways1,2-hydrogen shift, H2 elimination, and homolytic dissociation1,3-hydrogen shift was also explored as an initial reaction step which leads to disilene structures. Subsequent silylene insertion and initial steps of radica...    »
 
Kongresstitel:
ISI Document Delivery No.: 971RQ Times Cited: 0 Cited Reference Count: 84 Eger, Wilhelm A. Genest, Alexander Roesch, Notker Wacker Chemie AG; Fonds der Chemischen Industrie We thank Drs. J. Stohrer, A. Bockholt, and D. Troegel (Wacker Chemie AG) as well as Dr. L. V. Moskaleva (Universitat Bremen) for valuable discussions. This work was supported by Wacker Chemie AG and Fonds der Chemischen Industrie. We gratefully acknowledge a generous allotment of computing resources at Leibniz Rechenzentrum...    »
 
Zeitschriftentitel:
Chemistry-a European Journal 
Jahr:
2012 
Band / Volume:
18 
Heft / Issue:
29 
Seitenangaben Beitrag:
9106-9116