1-[Ferrocenyl(hydroxy)methyl]-1,7-dicarba<Emphasis Type="Italic">-closo</Emphasis>-dodecaborane: Synthesis and X-ray crystal structure |
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| Authors: | Jerry Fields Xiang Ouyang Steven R Herron Katherine A Kantardjieff Ali Jabalameli Frank A Gomez |
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| Institution: | (1) Department of Chemistry and Biochemistry, California State University, Los Angeles, 5151, State University Drive, Los Angeles, CA 90032-8202, USA;(2) Department of Chemistry and Biochemistry, California State University, Fullerton, 800, N. State College Boulevard, Fullerton, CA 92834-6866, USA;(3) Present address: Department of Chemistry and Biochemistry, Brigham Young University, Provo, UT 84602, USA |
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| Abstract: | The synthesis and molecular structure of the novel 1-ferrocenyl(hydroxy)methyl]-1,7-dicarba-closo-dodecaborane (1) is described. Compound 1 was synthesized from reaction of m-carborane and ferrocene carboxaldehyde using n-butyllithium (n-BuLi) or tetrabutylammonium fluoride (TBAF) in THF in 45% and 36% yield, respectively. Compound 1 consists of a ferrocene molecule tethered to m-carborane through a methylhydroxy bridge. The crystal structure of 1 was determined by single crystal X-ray diffraction analysis. Crystal data: 1 Fe(C5H5)(C5H4-CH2O-1,7-C2B10H12)], formula weight = 359.17, crystallized in orthorhombic system, space group Pna2
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with a=19.698(4) ?, b=10.709(2) ?, c=8.520(2) ?, and V=1797.3(7) ?3 and Z=4. Refined to R
1=0.043 for 4124 observed reflections with I/σ>2σ(I). The compound was crystallized as racemic twins in a ratio of 73(2)/27(2). The unsubstituted Cp ring was disordered and
modeled as two conformations in a 53(3)/47(3) ratio. Intermolecular hydrogen bonding was observed from the hydrogen of the
meta-carbon on the carborane cluster towards the hydroxyl oxygen. |
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| Keywords: | Ferrocene carborane meta-carborane nucleophilic substitution crystal structure |
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