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On the electronic origins of structural isomerism in the iron-sulfur cubane, [(C(5)H(5))(4)Fe(4)S(4)](2+).

Abstract:

Density functional theory provides new insights into the structural isomerism observed in the cyclopentadienyl-capped iron-sulfur cluster, [(C(5)H(5))(4)Fe(4)S(4)](2+). Two distinct, closely spaced minima have been located, a triplet with D(2) symmetry and a C(2)-symmetric singlet, both of which correspond closely to the structure of one of the known crystal forms of the cation. Thus, the structural diversity in these species reflects genuine molecular bistability rather than simple solid-sta...

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Publication status:
Published

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Publisher copy:
10.1021/ja0353053

Authors


Knottenbelt, SZ More by this author
McGrady, JE More by this author
Journal:
Journal of the American Chemical Society
Volume:
125
Issue:
32
Pages:
9846-9852
Publication date:
2003-08-05
DOI:
EISSN:
1520-5126
ISSN:
0002-7863
URN:
uuid:be5dab12-3a42-4ba3-96f8-d38e13996977
Source identifiers:
50394
Local pid:
pubs:50394
Language:
English

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