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Document type:
Journal Article 
Author(s):
Eger, W. A.; Genest, A.; Rieger, B.; Rosch, N. 
Title:
Carbon Dioxide Insertion into Diamines: A Computational Study of Solvent Effects 
Abstract:
We studied computationally, on the model compound ethylenediamine, the insertion of carbon dioxide into diamines, yielding cyclic urea compounds. Two mechanisms were elaborated, depending on the value of the dielectric constant (DC) of the solvent. Accordingly, reaction mixtures with a high DC lead to carbamates, whereas lower DC values result in the preferred product cyclic urea. Additives behaving as proton shuttles act as catalysts, significantly reducing the activation barriers of insertion...    »
 
Congress title:
ISI Document Delivery No.: 023YP Times Cited: 0 Cited Reference Count: 42 Eger, Wilhelm A. Genest, Alexander Rieger, Bernhard Roesch, Notker Fonds der Chemischen Industrie We thank both reviewers for constructive suggestions. The work of N.R. was supported by the Fonds der Chemischen Industrie. We gratefully acknowledge a generous allotment of computing resources at the Leibniz Rechenzentrum Munchen. 0 Wiley-v c h verlag gmbh Weinheim 
Journal title:
Chemsuschem 
Year:
2012 
Journal volume:
Journal issue:
10 
Pages contribution:
1967-1973 
Fulltext / DOI: