Facile and Regioselective C–H Bond Activation of Aromatic Substrates by an Fe(II) Complex Involving a Spin-Forbidden Pathway
datasetposted on 25.03.2013 by Steven E. Kalman, Alban Petit, T. Brent Gunnoe, Daniel H. Ess, Thomas R. Cundari, Michal Sabat
Datasets usually provide raw data for analysis. This raw data often comes in spreadsheet form, but can be any collection of data, on which analysis can be performed.
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.