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An electronic perspective on the reduction of an n=n double bond at a conserved dimolybdenum core.

Abstract:

Density functional theory has been used to assess the role of the bimetallic core in supporting reductive cleavage of the N=N double bond in [Cp2Mo2(mu-SMe)3(mu-eta1:eta1-HN=NPh)]+. The HOMO of the complex, the Mo-Mo delta orbital, plays a key role as a source of high-energy electrons, available for transfer into the vacant orbitals of the N=N unit. As a result, the metal centres cycle between the Mo(III) and Mo(IV) oxidation states. The symmetry of the Mo-Mo delta "buffer" orbital has a prof...

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Publication status:
Published

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Publisher copy:
10.1002/chem.200400580

Authors


Padden Metzker, JK More by this author
McGrady, JE More by this author
Journal:
Chemistry (Weinheim an der Bergstrasse, Germany)
Volume:
10
Issue:
24
Pages:
6447-6455
Publication date:
2004-12-05
DOI:
EISSN:
1521-3765
ISSN:
0947-6539
URN:
uuid:e0990d46-3052-49cc-869c-8557b92570b1
Source identifiers:
50398
Local pid:
pubs:50398

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