Reaction of [Fe<sub>2</sub>(CO)<sub>8</sub>(μ-CF<sub>2</sub>)] with AsMe<sub>3</sub> and Other Lewis Bases: Syntheses, Crystal Structures of [Fe(CO)<sub>6</sub>(AsMe<sub>3</sub>)<sub>2</sub>(μ-CF<sub>2</sub>)] and [Fe(CO)<sub>5</sub>(AsMe<sub>3</sub>)<sub>3</sub>(μ-CF<sub>2</sub>)], and Theoretica
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https://figshare.com/articles/dataset/Reaction_of_Fe_sub_2_sub_CO_sub_8_sub_CF_sub_2_sub_with_AsMe_sub_3_sub_and_Other_Lewis_Bases_Syntheses_Crystal_Structures_of_Fe_CO_sub_6_sub_AsMe_sub_3_sub_sub_2_sub_CF_sub_2_sub_and_Fe_CO_sub_5_sub_AsMe_sub_3_sub_sub_3_sub_CF_sub_2_sub_and_Theoretical_Co/3050788
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The difluorcarbene complex [Fe2(CO)8(μ-CF2)] (2) reacts with AsMe3 under CO substitution to give the μ-CF2
containing complexes [Fe2(CO)6(AsMe3)2(μ-CF2)] (4) and [Fe2(CO)5(AsMe3)3(μ-CF2)] (5) which have an [Fe2(CO)9]-like structure as shown by X-ray analyses. In the solid state, 4 forms two isomers, 4a and 4b, in a 3 to 1 ratio,
which differ in the position of the μ-CF2 ligand; 4a has a local C2 axis and 4b has C1 symmetry. The Fe−Fe
distances in 4 and 5 are 2.47 Å and are the shortest ones found in [Fe2(CO)9]-like compounds. Efforts were also
undertaken to replace one or more CO groups in 2 by other ligands, such as N (bpy, phen, pzy, etc.) or P donors
(dppe, dppm). With dppm, only the CF2 free complex, [Fe2(CO)4(μ-Ph2PCH2PPh2)2(μ-CO)] (6), could be detected
and characterized by X-ray analysis. Most of the reactions resulted in the formation of red-brown materials which
were insoluble in the usual solvents and which could not be characterized. The use of CH2Cl2 during the attempts
to crystallize a product from the reaction of 2 and phen gave [Fe(phen)3]Cl2 (7) in low yields. For 4 and 5, the
electronic structures were analyzed using the atoms in molecules (AIM) theory. No electron density was found
between the two iron atoms, and the short contacts can be interpreted in terms of a π-interaction.
创建时间：
2006-10-30
