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).