Hickey Anne K, Lutz Sean A, Chen Chun-Hsing, Smith Jeremy M
Department of Chemistry, Indiana University, 800 E. Kirkwood Ave., Bloomington, IN 47405, USA.
Chem Commun (Camb). 2017 Jan 19;53(7):1245-1248. doi: 10.1039/c6cc09244f.
The ground state structure of [PhB(BuIm)Fe(CO)] 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).
[PhB(BuIm)Fe(CO)]的基态结构为三角锥形（S = 1），具有热可及的平面正方形（S = 0）几何结构。经实验校准的电子结构计算为双态反应性提供了证据，单重态表面上的C-H氧化加成产生一种铁（II）产物（S = 0）。
