Intramolecular Rotation through Proton Transfer: [Fe(η5-C5H4CO2−)2] versus [(η5-C5H4CO2−)Fe(η5-C5H4CO2H)]†
Xue-Bin Wang Dr.
Department of Physics, Washington State University, 2710 University Drive, Richland, WA 99352, USA
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
Search for more papers by this authorBing Dai Dr.
Department of Physics, Washington State University, 2710 University Drive, Richland, WA 99352, USA
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
Search for more papers by this authorHin-Koon Woo Dr.
Department of Physics, Washington State University, 2710 University Drive, Richland, WA 99352, USA
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
Search for more papers by this authorLai-Sheng Wang Prof. Dr.
Department of Physics, Washington State University, 2710 University Drive, Richland, WA 99352, USA
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
Search for more papers by this authorXue-Bin Wang Dr.
Department of Physics, Washington State University, 2710 University Drive, Richland, WA 99352, USA
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
Search for more papers by this authorBing Dai Dr.
Department of Physics, Washington State University, 2710 University Drive, Richland, WA 99352, USA
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
Search for more papers by this authorHin-Koon Woo Dr.
Department of Physics, Washington State University, 2710 University Drive, Richland, WA 99352, USA
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
Search for more papers by this authorLai-Sheng Wang Prof. Dr.
Department of Physics, Washington State University, 2710 University Drive, Richland, WA 99352, USA
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
Search for more papers by this authorWe 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.
Graphical Abstract
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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