Journal ArticleLigand 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]IMensah, Joshua; Adiraju, Venkata K.; Cope, James D.; Lamb, Robert W.; Li, Xiao X.; Donnadieu, Bruno; Rubtsov, Igor V.; Webster, Charles Edwin; Hollis, T. KeithMonoligated 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, TDDFT computations, and mass spectroscopy along with X-ray crystallographic structure determinations.American Chemical Society2024-02-1210493354Organometallics433273 to 2830276-7333https://doi.org/10.1021/acs.organomet.3c003861539035; 1827686; 2102552; 1954853Ligands, Light absorption, Metals, Mixtures, TransmetalationNational Science Foundation