Publication History Received3 January 2011Published online20 April 2011Published inissue 16 May 2011
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Đang xem: Iron pentacarbonyl
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The M(CO)4 fragment can be assigned to be isolobal with both CH3+ and CH2. In order to investigate this ambiguous isolobal assignment, we report calculations on compounds of the type M(CO)4Ln, where M is Fe (n = 0), Mn (n = −1), and Co (n = +1) and L is an η2 ligand with a π bond, generally an alkene. The L’s are varied in electron-withdrawing ability, and patterns in computed structural parameters are investigated. We report that the equatorial OC–M–CO angle is sensitive to the electron-withdrawing ability of the alkene just as the isolobal prediction suggests. Other structural parameters that vary monotonically with electron-withdrawing ability of the alkene are the “bending back” of the alkene, the metal–ligand bond distances, and carbon–oxygen bond distances. Changing the metal from neutral Fe to a negatively charged Mn or positively charged Co has the result of increasing and decreasing, respectively, the OC–M–CO angle. Several compounds of Ni(CO)3L are also investigated as a further example of the ability of the isolobal concept to yield chemically useful information.
Tables of atomic coordinates and the energies of all compounds studied in this paper are available. This material is available free of charge via the Internet at https://lize.vn.