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A Carbonyl Group Bridging Four Metal Atoms in a Homoleptic Carbonylmetal Cluster: The Remarkable Case of Co 4 (CO) 11
Author(s) -
Zhang Xiuhui,
Li Qianshu,
Xie Yaoming,
King R. Bruce,
Schaefer Henry F.
Publication year - 2008
Publication title -
european journal of inorganic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 1434-1948
DOI - 10.1002/ejic.200800107
Subject(s) - chemistry , homoleptic , cobalt , crystallography , bridging (networking) , cluster (spacecraft) , group (periodic table) , metal , density functional theory , inorganic chemistry , computational chemistry , organic chemistry , computer network , computer science , programming language
The unsaturated Co 4 (CO) 11 is predicted by density functional theory (B3LYP and BP86 functionals) to have a structure with one μ 4 ‐CO group bridging all four cobalt atoms in a Co 4 butterfly, with five Co–Co bonds in the range 2.44–2.56 Å. This μ 4 ‐CO group is predicted to have a relatively long C–O bond of 1.226 Å (BP86) with a correspondingly low ν(CO) frequency of 1636 cm –1 . Co 4 (CO) 11 structures of higher energy have Co 4 tetrahedra (6 Co–Co bonds) or Co 4 butterflies (5 Co–Co bonds) with a collection of terminal, edge‐bridging, and face‐bridging CO groups forming a total of 15 or 16 Co–C bonds. The predicted molecular structures show no signs of cobalt–cobalt multiple bonding. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2008)