Fig. 7: Simplified catalytic manifolds and calculated monometallic Fe(I)/(III) pathways. | Nature Catalysis

Fig. 7: Simplified catalytic manifolds and calculated monometallic Fe(I)/(III) pathways.

From: The iron-catalysed Suzuki coupling of aryl chlorides

Fig. 7

a, Generic structures involved in Fe(I)/Fe(III) or Fe(0)/Fe(II) pathways wherein oxidative addition precedes transmetallation. n and n+2 refer to arbitrary oxidation states. b, An Fe(I)/Fe(III) pathway in which oxidative addition follows transmetallation. c, Calculated (PBE0-D3BJ/def2-TZVP(CPCM = THF)//BP86-D3BJ/def2-SVP(def2-TZVP on Fe)) Fe(I)/Fe(III) pathway where oxidative addition precedes transmetallation. d, Calculated Fe(I)–Fe(III) pathway with transmetallation preceding oxidative addition. ΔG373, calculated Gibbs free energy at 373K. RE, reductive elimination.

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