Fe−B Bonding in (Dibromoboryl)ferrocene:  A Structural and Theoretical Investigation

The geometry and electronic structure of borylferrocenes, FcBR2, have been investigated by X-ray structure analysis (R = Br) and density functional theory (DFT) calculations (R = H). An interaction between filled d-type orbitals at iron and the empty p orbital of boron causes bending of the BR2 subs...

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Bibliographic Details
Published in:Organometallics 1996-02, Vol.15 (4), p.1188-1194
Main Authors: Appel, Andrea, Jäkle, Frieder, Priermeier, Thomas, Schmid, Rochus, Wagner, Matthias
Format: Article
Language:English
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Summary:The geometry and electronic structure of borylferrocenes, FcBR2, have been investigated by X-ray structure analysis (R = Br) and density functional theory (DFT) calculations (R = H). An interaction between filled d-type orbitals at iron and the empty p orbital of boron causes bending of the BR2 substituent toward the central iron atom. The dip angle α* is 17.7° (18.9°) for FcBBr2 (X-ray structure). Slightly larger values were calculated for the sterically unhindered model system FcBH2 (α* = 21.6° [LDA/NL]). According to the DFT calculations, the Fe−B interaction in FcBH2 is considerably weaker than the Fe−Cexo bond of the isoelectronic cation FcCH2 + (α* = 41.0° [LDA/NL]). In 1,1‘-diborylated ferrocene no energetically preferred rotamer was detected by our DFT calculations.
ISSN:0276-7333
1520-6041
DOI:10.1021/om950744z