| Title: |
Synthesis, structural characterization, and theoretical treatment of an unusual organozirconium hydroxide with the [Zr-6(mu(4)-O)(mu-O)(4)(mu-OH)(8)] core |
| Authors: |
Bai, G. C.; Roesky, H. W.; Li, J. Y.; Labahn, T.; Cimpoesu, F.; Magull, Joerg |
| Contributors: |
Bai, G. C.; Roesky, H. W.; Li, J. Y.; Labahn, T.; Cimpoesu, F.; Magull, Joerg |
| Publisher Information: |
Amer Chemical Soc |
| Publication Year: |
2003 |
| Collection: |
Georg-August-Universität Göttingen: GoeScholar |
| Description: |
A novel organozirconium hydroxide, [(Cp Zr)(6)(mu(4)-O)(mu-O)(4)(mu-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) Angstrom apart from each other. The six Cp Zr fragments are bridged by a total of 12 mu-O and mu-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 mu(6)-0 arrangement. |
| Document Type: |
article in journal/newspaper |
| Language: |
unknown |
| ISBN: |
978-0-00-184253-3; 0-00-184253-6 |
| Relation: |
000184253600010 |
| DOI: |
10.1021/om0301132 |
| Availability: |
https://resolver.sub.uni-goettingen.de/purl?gro-2/45619; https://doi.org/10.1021/om0301132 |
| Rights: |
info:eu-repo/semantics/openAccess |
| Accession Number: |
edsbas.989F56F5 |
| Database: |
BASE |