We thank Dr. Jun Li for valuable discussions and help with the theoretical calculations. This work was supported by the U.S. National Science Foundation (CHE-0349426) and performed at the W R. Wiley Environmental Molecular Sciences Laboratory, a national scientific user facility sponsored by the DOE’s Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory, which is operated for DOE by Battelle. All the calculations were performed using supercomputers at the Molecular Sciences Computing Facility of EMSL.
Intramolecular Rotation through Proton Transfer: [Fe(η5-C5H4CO2−)2] versus [(η5-C5H4CO2−)Fe(η5-C5H4CO2H)]†
Article first published online: 12 AUG 2005
Copyright © 2005 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Angewandte Chemie International Edition
Volume 44, Issue 37, pages 6022–6024, September 19, 2005
How to Cite
Wang, X.-B., Dai, B., Woo, H.-K. and Wang, L.-S. (2005), Intramolecular Rotation through Proton Transfer: [Fe(η5-C5H4CO2−)2] versus [(η5-C5H4CO2−)Fe(η5-C5H4CO2H)]. Angew. Chem. Int. Ed., 44: 6022–6024. doi: 10.1002/anie.200501564
- Issue published online: 14 SEP 2005
- Article first published online: 12 AUG 2005
- Manuscript Revised: 21 JUN 2005
- Manuscript Received: 8 MAY 2005
- cyclopentadienyl ligands;
- photoelectron spectroscopy;
Screw top: Photoelectron spectroscopy of doubly charged [FeCp′2] (1) and singly charged [Cp′FeCp′H] (2; Cp′=η5-C5H4CO2−) shows that strong intramolecular coulomb repulsion keeps 1 in the trans form, with the two CO2− groups on the Cp′ ligands oriented opposite to each other, whereas 2 assumes the cis form owing to formation of a strong intramolecular H bond. Fe blue, O red, C gray.