title: Two-state reactivity in C-H activation by a four-coordinate iron(0) complex.
abstract: The ground state structure of [Ph2B(tBuIm)2Fe(CO)2]-is trigonal pyramidal (S = 1), with a thermally accessible square planar (S = 0) geometry. Experimentally calibrated electronic structure calculations provide evidence for two-state reactivity, with C-H oxidative addition on the singlet surface providing an iron(ii) product (S = 0).
authors.affiliation: Department of Chemistry, Indiana University, 800 E. Kirkwood Ave., Bloomington, IN 47405, USA. smith962@indiana.edu.
authors.forename: Anne K
authors.initials: AK
authors.lastname: Hickey
authors.affiliation: Department of Chemistry, Indiana University, 800 E. Kirkwood Ave., Bloomington, IN 47405, USA. smith962@indiana.edu.
authors.forename: Sean A
authors.initials: SA
authors.lastname: Lutz
authors.affiliation: Department of Chemistry, Indiana University, 800 E. Kirkwood Ave., Bloomington, IN 47405, USA. smith962@indiana.edu.
authors.forename: Chun-Hsing
authors.initials: CH
authors.lastname: Chen
authors.affiliation: Department of Chemistry, Indiana University, 800 E. Kirkwood Ave., Bloomington, IN 47405, USA. smith962@indiana.edu.
authors.forename: Jeremy M
authors.identifier: http://orcid.org/0000-0002-3206-4725
authors.initials: JM
authors.lastname: Smith