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Bis(η5-dicarbollide)aluminum: Ab initio investigation of structure and NMR spectra

✍ Scribed by Uwe Schneider; Reinhart Ahlrichs

Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
325 KB
Volume
226
Category
Article
ISSN
0009-2614

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✦ Synopsis

We address the question of the similarity between the title compound and the newly discovered aluminocene sandwich complex bis( cyclopentadienyle)aluminum ( [ AlCpf ] + ). Ab initio SCF calculations of the structural parameters of the bis($-dicarbollide)aluminum anion are in good agreement with X-ray data. The calculated "B NMR spectrum allows a direct assignment of three measured signals and the theoretical signal range is consistent with experiment. The aluminum atom is strongly deshielded compared to the isolobal Cp* compound by about 170 ppm showing that the carbollide ligand exhibits a much weaker aromatic ring current effect than the Cp' ligand.

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