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• W2003162714 abstract "The fluoroborylene ligand (BF), isoelectronic with CO, was recently (2009) realized experimentally by Vidović and Aldridge in Cp2Ru2(CO)4(μ-BF). In this research the related iron carbonyl fluoroborylene complexes Fe(BF)(CO)n (n = 4, 3), Fe2(BF)(CO)8, and Fe2(BF)2(CO)n (n = 7, 6) are compared with the isoelectronic Fe(CO)n+1 and Fe2(CO)n+2 as well as the thiocarbonyls Fe(CS)(CO)n and Fe2(CS)2(CO)n using density functional theory. For Fe(BF)(CO)4 the axially and equatorially substituted trigonal bipyramidal structures are predicted to be nearly degenerate as is the case for Fe(CS)(CO)4. The lowest energy structures for Fe(BF)(CO)3 are derived from the trigonal bipyramidal Fe(BF)(CO)4 structures by removal of CO groups. For the binuclear derivatives Fe2(BF)(CO)8 and Fe2(BF)2(CO)n (n = 7, 6) structures with BF bridges are preferred energetically over structures with CO bridges. However, no structures for the unsaturated Fe2(BF)2(CO)6 are found with four-electron donor η2-μ-BF groups. This differs from the corresponding Fe2(CS)2(CO)6 where structures with η2-μ-CS groups and formal Fe−Fe single bonds are preferred over structures with only two electron donor CO and CS groups and formal Fe═Fe double bonds. The lowest energy structure for Fe2(BF)2(CO)7 is thus predicted to be similar to the well-known triply bridged Fe2(CO)9 structure but with two bridging BF groups and one bridging CO group. However, the dissociation energy of Fe2(BF)2(CO)7 into mononuclear fragments is much higher than that of Fe2(CO)9. Removal of the bridging CO group from this lowest energy Fe2(BF)2(CO)7 structure leads to the doubly BF-bridged global minimum structure for Fe2(BF)2(CO)6." @default.
• W2003162714 created "2016-06-24" @default.
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• W2003162714 date "2009-12-30" @default.
• W2003162714 modified "2023-10-18" @default.
• W2003162714 title "Prospects for Making Organometallic Compounds with BF Ligands: Fluoroborylene Iron Carbonyls" @default.
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• W2003162714 doi "https://doi.org/10.1021/ic901964f" @default.
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