Synthesis, Structural Characterization, and Theoretical Treatment of an Unusual Organozirconium Hydroxide with the [Zr 6 (μ 4 -O)(μ-O) 4 (μ-OH) 8 ] Core
2003; American Chemical Society; Volume: 22; Issue: 15 Linguagem: Inglês
10.1021/om0301132
ISSN1520-6041
AutoresGuangcai Bai, Herbert W. Roesky, Jiyang Li, Thomas Labahn, Fanica Cimpoesu, Jörg Magull,
Tópico(s)Layered Double Hydroxides Synthesis and Applications
ResumoA novel organozirconium hydroxide, [(Cp*Zr)6(μ4-O)(μ-O)4(μ-OH)8]·2(C7H8) (2), was prepared by the hydrolysis of Cp*ZrCl3. For the preparation of 2 the reagents KOH and water and the two-phase system ammonia/toluene were used. The crystal structure reveals that 2 is an octahedron comprising Cp*Zr fragments arranged around an interstitial oxygen atom that preferentially occupies two off-center positions, 0.933(13) Å apart from each other. The six Cp*Zr fragments are bridged by a total of 12 μ-O and μ-OH groups. Molecular mechanical and ab initio calculations were carried out in order to analyze the stability and the bonding environment of the off-center structure by comparing to that with the ideal μ6-O arrangement.
Referência(s)