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The mechanism of hydrogen evolution in Cu(bztpen)-catalysed water reduction: a DFT study
Stockholm University, Faculty of Science, Department of Organic Chemistry.
Number of Authors: 4
2015 (English)In: Dalton Transactions, ISSN 1477-9226, E-ISSN 1477-9234, Vol. 44, no 21, 9736-9739 p.Article in journal (Refereed) Published
Abstract [en]

The mechanism of water reduction catalysed by a mononuclear copper complex Cu(bztpen) (bztpen = N-benzyl-N, N', N'-tris(pyridine-2-ylmethyl) ethylenediamine) has been elucidated by DFT calculations, revealing that hydrogen evolution proceeds via coupling of a Cu(II)-hydride and a pendant pyridinium, and providing important implications for the future design of new catalytic systems for water reduction.

Place, publisher, year, edition, pages
2015. Vol. 44, no 21, 9736-9739 p.
National Category
Chemical Sciences
URN: urn:nbn:se:su:diva-118554DOI: 10.1039/c5dt01008jISI: 000355000700004OAI: diva2:825724
Available from: 2015-06-24 Created: 2015-06-22 Last updated: 2015-06-24Bibliographically approved

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Siegbahn, Per E. M.
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