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Facile and Regioselective C–H Bond Activation of Aromatic Substrates by an Fe(II) Complex Involving a Spin-Forbidden Pathway

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https://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
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The Fe­(II) complex Cp*Fe­(CO)­(NCMe)­Ph (Cp* = η5-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.
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2013-03-25
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