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Mutual interdependence of spin crossover and metal-metal bond formation in M2Cl9(3-) (M = Fe, Ru, Os).

Abstract:

Broken-symmetry density functional theory is used to examine the coupling between metal ions in the face-shared bioctahedral complexes M2Cl9(3-), M = Fe, Ru, Os. In the ruthenium and osmium systems, the metal ions have low-spin configurations, and strong coupling results in the formation of a metal-metal sigma bond. In contrast, the iron system contains two weakly coupled high-spin FeIII centers, the different behavior being due to the high spin-polarization energy in the smaller Fe atom. At ...

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Publication status:
Published

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Publisher copy:
10.1021/ic0004737

Authors


Stranger, R More by this author
McGrady, JE More by this author
Journal:
Inorganic chemistry
Volume:
40
Issue:
1
Pages:
39-43
Publication date:
2001-01-05
DOI:
EISSN:
1520-510X
ISSN:
0020-1669
URN:
uuid:97b67b26-4f19-439a-8078-9f3960c2616c
Source identifiers:
50470
Local pid:
pubs:50470
Language:
English

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