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Characterisation of tri-ruthenium dihydride complexes through the computation of NMR parameters.

Abstract:

Density functional theory has been used to provide atomic-level detail on the structures of metal hydride intermediates that have previously been proposed in the hydrogenation of phenylacetylene using Ru(3)(CO)(10)(PPh(3))(2). Based on a comparison of energetic data along with computed chemical shifts and coupling constants, we suggest that the detected species share a Ru(3)(μ-H)(μ-H) motif, with two distinct bridging hydride sites, rather than the terminal hydride proposed previously. The wo...

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Publication status:
Published

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Publisher copy:
10.1039/c2dt12057g
Journal:
Dalton transactions (Cambridge, England : 2003) More from this journal
Volume:
41
Issue:
15
Pages:
4618-4625
Publication date:
2012-04-01
DOI:
EISSN:
1477-9234
ISSN:
1477-9226
Language:
English
Pubs id:
pubs:312917
UUID:
uuid:acc9e188-ea50-4bf8-b9ff-ded91d58e411
Local pid:
pubs:312917
Source identifiers:
312917
Deposit date:
2012-12-19

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