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Intramolecular Rotation through Proton Transfer: [Fe(η5-C5H4CO2−)2] versus [(η5-C5H4CO2−)Fe(η5-C5H4CO2H)]†

  1. Xue-Bin Wang Dr.1,2,
  2. Bing Dai Dr.1,2,
  3. Hin-Koon Woo Dr.1,2,
  4. Lai-Sheng Wang Prof. Dr.1,2

Article first published online: 12 AUG 2005

DOI: 10.1002/anie.200501564

Issue

Angewandte Chemie International Edition

Angewandte Chemie International Edition

Volume 44, Issue 37, pages 6022–6024, September 19, 2005

Additional Information

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

Author Information

  1. 1

    Department of Physics, Washington State University, 2710 University Drive, Richland, WA 99352, USA

  2. 2

    W. R. Wiley Environmental Molecular Sciences Laboratory and Chemical Sciences Division, Pacific Northwest National Laboratory, P.O. Box 999, Richland, WA 99352, USA, Fax: (+1) 509-376-6066

  1. †

    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.

Publication History

  1. Issue published online: 14 SEP 2005
  2. Article first published online: 12 AUG 2005
  3. Manuscript Revised: 21 JUN 2005
  4. Manuscript Received: 8 MAY 2005

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Keywords:

  • anions;
  • cyclopentadienyl ligands;
  • iron;
  • photoelectron spectroscopy;
  • protonation
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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.

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