Journal article icon

Journal article

Bridging-terminal exchange in ansa-bridged tetrahydroborate niobocene compounds: a density functional study

Abstract:
Density functional calculations on [Nb(η-C5H5)2(η2-BH4)], [Nb{H2Si(η-C5H4)2}(η2-BH4)] and [Nb{H2C(η-C5H4)2}(η2-BH4)], show the barrier to terminal-bridging hydrogen exchange decrease as the inter-ring angle increases, in agreement with earlier experimental data. The calculations suggest the bonding of BH4 weakens as the metallocene unit becomes more bent, and that there is stronger bonding in the transition state as the dyz orbital becomes more accessible.
Publication status:
Published
Peer review status:
Peer reviewed

Actions


Access Document


Authors


More by this author
Institution:
University of Oxford
Department:
Mathematical,Physical & Life Sciences Division - Chemistry - Inorganic Chemistry Laboratory
Role:
Author
More by this author
Institution:
University of Oxford
Oxford college:
Jesus College
Department:
Mathematical,Physical & Life Sciences Division - Chemistry - Inorganic Chemistry Laboratory
Role:
Author
More by this author
Institution:
University of Oxford
Oxford college:
St Hugh's College
Department:
Mathematical,Physical & Life Sciences Division - Chemistry - Inorganic Chemistry Laboratory
Role:
Author
More by this author
Institution:
University of Oxford
Oxford college:
St Catherine's College
Department:
Mathematical,Physical & Life Sciences Division - Chemistry - Inorganic Chemistry Laboratory
Role:
Author
Publisher:
Elsevier Publisher's website
Journal:
Journal of Organometallic Chemistry Journal website
Volume:
609
Issue:
1-2
Pages:
83-88
Publication date:
2000-01-01
DOI:
ISSN:
0022-328X
URN:
uuid:b41280e4-714e-4ac9-8e98-9a4d8715cbf8
Local pid:
ora:2664

Terms of use


Metrics


Views and Downloads






If you are the owner of this record, you can report an update to it here: Report update to this record

TO TOP