Ligand Reorganization in the Coordination Sphere of a CCC-NHC Pincer Fe Complex and Transient Absorption Spectroscopic Characterization of [(<sup>Bu</sup>C<sup>i</sup>C<sup>i</sup>C<sup>Bu</sup>)<sub>2</sub>Fe]I
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Monoligated and bis-ligated CCC-NHC pincer Fe complexes with n-butyl substituents have been synthesized by the Zr metalation/transmetalation route. Both the direct metalation/transmetalation and transmetalation from the isolated (BuCiCiCBu)ZrNMe2Cl2, 3, yielded the octahedrally coordinated Fe(III) bis-ligated complex [(BuCiCiCBu)2Fe]Cl, 2a. Transmetalation from in situ and isolated (BuCiCiCBu)ZrCl3, 5, in the presence of excess TMSCl and 1 equiv of the Fe source yielded the monoligated (BuCiCiCBu)FeCl2, 4. Conditions that convert [(BuCiCiCBu)2Fe]+, 2, to (BuCiCiCBu)FeCl2, 4, complex have been found. Characterization included 1H NMR, UV–visible, femtosecond transient absorption spectroscopies, TD-DFT computations, and mass spectroscopy along with X-ray crystallographic structure determinations.
