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Issue 4, 2011
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Open chains versus closed rings: comparison of binuclear butadiene iron carbonyls with their cyclobutadiene analogues

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Abstract

The known butadiene-iron carbonyl derivatives 4-C4H6)Fe(CO)3, 2-C4H6)Fe(CO)4, and 2,2-C4H6)[Fe(CO)4]2 are potential precursors to binuclear derivatives of the type (C4H6)2Fe2(CO)n related to the known cyclobutadiene derivative 4-C4H4)2Fe2(μ-CO)3. In this, density functional theory predicts viable structures with tetrahapto C4H6 ligands as well as one, two, and three bridging carbonyl groups and formal Fe–Fe single bonds, Fe[double bond, length as m-dash]Fe double bonds, and Fe[triple bond, length as m-dash]Fe triple bonds, respectively, for (C4H6)2Fe2(CO)5, (C4H6)2Fe2(CO)4, and (C4H6)2Fe2(CO)3. The tetracarbonyl (C4H6)2Fe2(CO)4 is predicted to be unfavorable with respect to disproportionation into (C4H6)2Fe2(CO)5 + (C4H6)2Fe2(CO)3. The carbonyl-richer binuclear derivatives (C4H6)2Fe2(CO)6 and (C4H6)2Fe2(CO)7 are predicted to have structures having one or two dihapto η2-C4H6 ligands, respectively, in addition to formal Fe–Fe single bonds. However, these carbonyl-rich structures are predicted to dissociate into mononuclear 2-C4H6)Fe(CO)4 and 4-C4H6)Fe(CO)3 fragments. Natural bond order (NBO) analysis is used to explore qualitative electronic structure considerations.

Graphical abstract: Open chains versus closed rings: comparison of binuclear butadiene iron carbonyls with their cyclobutadiene analogues

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Publication details

The article was received on 08 Nov 2010, accepted on 07 Feb 2011 and first published on 28 Feb 2011


Article type: Paper
DOI: 10.1039/C0NJ00884B
Citation: New J. Chem., 2011,35, 920-929
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    Open chains versus closed rings: comparison of binuclear butadiene iron carbonyls with their cyclobutadiene analogues

    Y. Zeng, S. Wang, H. Feng, Y. Xie, R. B. King and H. F. Schaefer III, New J. Chem., 2011, 35, 920
    DOI: 10.1039/C0NJ00884B

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