10.1021/om301219t.s001 Steven E. Kalman Steven E. Kalman Alban Petit Alban Petit T. Brent Gunnoe T. Brent Gunnoe Daniel H. Ess Daniel H. Ess Thomas R. Cundari Thomas R. Cundari Michal Sabat Michal Sabat Facile and Regioselective C–H Bond Activation of Aromatic Substrates by an Fe(II) Complex Involving a Spin-Forbidden Pathway American Chemical Society 2013 Fe bond NCMe dissociation activation Aromatic Substrates Cp intersystem crossings 2013-03-25 00:00:00 Dataset https://acs.figshare.com/articles/dataset/Facile_and_Regioselective_C_H_Bond_Activation_of_Aromatic_Substrates_by_an_Fe_II_Complex_Involving_a_Spin_Forbidden_Pathway/2431744 The Fe­(II) complex Cp*Fe­(CO)­(NCMe)­Ph (Cp* = η<sup>5</sup>-pentamethylcyclopentadienyl) is shown to mediate facile and highly regioselective C–H activation of aromatic substrates including benzene, furan, thiophene, thiazole, and 2-methylfuran. Experimental and computational evidence suggest a mechanism for C–H activation that involves NCMe dissociation, multiple spin intersystem crossings, C–H bond coordination, and C–H bond cleavage by a σ-bond metathesis reaction.