The electronic ground state of [Fe(CO)3(NO)]-: A spectroscopic and theoretical study

Johannes E.M.N. Klein, Burkhard Miehlich, Michael S. Holzwarth, Matthias Bauer, Magdalena Milek, Marat M. Khusniyarov, Gerald Knizia, Hans Joachim Werner, Bernd Plietker

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Abstract

During the past 10 years iron-catalyzed reactions have become established in the field of organic synthesis. For example, the complex anion [Fe(CO) 3(NO)]-, which was originally described by Hogsed and Hieber, shows catalytic activity in various organic reactions. This anion is commonly regarded as being isoelectronic with [Fe(CO)4]2-, which, however, shows poor catalytic activity. The spectroscopic and quantum chemical investigations presented herein reveal that the complex ferrate [Fe(CO)3(NO)]- cannot be regarded as a Fe-II species, but rather is predominantly a Fe0 species, in which the metal is covalently bonded to NO- by two π-bonds. A metal-N σ-bond is not observed. Even more complex: Spectroscopic and quantum chemical investigations show that the complex ferrate [Fe(CO) 3(NO)]- cannot be considered to be a Fe-II species, but rather is predominantly an Fe0 species, in which the metal is covalent bound to NO- by two π bonds. A metal=N σ bond is not observed.

Original languageEnglish (US)
Pages (from-to)1790-1794
Number of pages5
JournalAngewandte Chemie - International Edition
Volume53
Issue number7
DOIs
StatePublished - Feb 10 2014

All Science Journal Classification (ASJC) codes

  • Catalysis
  • Chemistry(all)

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    Klein, J. E. M. N., Miehlich, B., Holzwarth, M. S., Bauer, M., Milek, M., Khusniyarov, M. M., Knizia, G., Werner, H. J., & Plietker, B. (2014). The electronic ground state of [Fe(CO)3(NO)]-: A spectroscopic and theoretical study. Angewandte Chemie - International Edition, 53(7), 1790-1794. https://doi.org/10.1002/anie.201309767