This work was supported by the Alexander-von-Humboldt-Stiftung and the Studienstiftung des Deutschen Volkes. We thank Prof. Manfred L. Ziegler (Heidelberg) for communicating his results converting the trioxo technetium species, Prof. W. A. Herrmann (München), who gave the inspiration of perform this work, and Michael Dolg (Stuttgart) for providing the pseudopotential parameters.
On the Stability of Trioxo(η5 -Cyclopentadienyl) Compounds of Manganese, Technetium, and Rhenium : An ab initio SCF Study†
Article first published online: 30 DEC 2003
Copyright © 1989 by VCH Verlagsgesellschaft mbH, Germany
Angewandte Chemie International Edition in English
Volume 28, Issue 9, pages 1228–1231, September 1989
How to Cite
Szyperski, T. and Schwerdtfeger, P. (1989), On the Stability of Trioxo(η5 -Cyclopentadienyl) Compounds of Manganese, Technetium, and Rhenium : An ab initio SCF Study. Angew. Chem. Int. Ed. Engl., 28: 1228–1231. doi: 10.1002/anie.198912281
- Issue published online: 30 DEC 2003
- Article first published online: 30 DEC 2003
- Manuscript Received: 3 APR 1989
An isolobal analogy exists between the radicals TcO3, ReO3, and CH3, but not between MnO3 and CH3, according to ab initio SCF calculations. Consequently, compounds containing RTcO3 and RReO3 groups (where R is an organic or inorganic residue) should be stable. These results confirm calculations based on CpMO3 (1), which predict positive force constants for M Tc or Re, but repulsion in the case M = Mn.