Computational Methods in Organometallic Catalysis. Yu Lan

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3.2 Back‐donation bonds in metal‐η²–alkene (a), metal‐η²–dihydrogen (...Figure 3.1 The free‐energy profiles for the coordination of phosphine onto p...Figure 3.2 The free‐energy profiles for the coordination of acetylene onto O...Figure 3.3 The free‐energy profiles for the moving of Cr(CO)₃ on a polycycli...Figure 3.4 The relative free energies of Ni–carbene complexes. The free ener...Figure 3.5 The free‐energy profiles for the dissociation of phosphine ligand...Scheme 3.3 Possible pathways for the ligand exchange.Figure 3.6 The mechanism of ligand exchange in the regeneration of Pd‐cataly...Figure 3.7 The free‐energy profiles for the cis‐/trans‐isomerization of Cl₂P...Figure 3.8 The free‐energy profiles for the Ni‐shift on the ketene. The ener...Scheme 3.4 Typical oxidative addition.Scheme 3.5 Concerted oxidative addition.Scheme 3.6 (a) The oxidative addition of aryl halide onto Pd(0). (b) The sec...Figure 3.9 The free‐energy profiles for the oxidative addition of aryl chlor...Figure 3.10 The free‐energy profiles for the oxidative addition of ketene on...Figure 3.11 The free‐energy profiles for the oxidative addition of NBS onto ...Scheme 3.7 Oxidative addition through substitutions.Figure 3.12 The free‐energy profiles for the S_N2‐substitution‐type oxidative...Figure 3.13 The free‐energy profiles for the S_N2‐substitution‐type oxidative...Figure 3.14 The free‐energy profiles for the S_NAr‐ substitution‐type oxidati...Figure 3.15 The free‐energy profiles for the oxidative addition of Ni(II) sp...Figure 3.16 The free‐energy profiles for the radical substitution by Ni(I)–c...Figure 3.17 The free‐energy profiles for the oxidative addition of Cu(I) wit...Figure 3.18 The energy profiles for the radical‐type oxidation of Cu(II) by ...Scheme 3.8 Oxidative cyclization.Figure 3.19 The free‐energy profiles for the oxidative cyclization in Pauson...Figure 3.20 The free‐energy profiles for the oxidative cyclization of Ni(0)....Figure 3.21 The free‐energy profiles for the oxidative cyclization of Rh(I)....Scheme 3.9 The isomerization of allene‐coordinated Pd(0). The energies were ...Scheme 3.10 Concerted reductive elimination.Figure 3.22 The free‐energy profiles for the reductive elimination of Pd–div...Figure 3.23 The free‐energy profiles for the reductive elimination of Au–dia...Scheme 3.11 Pd‐catalyzed cross‐coupling reaction of benzyl chlorideand allyl...Scheme 3.12 Reductive elimination through nucleophilic substitution.Figure 3.24 The free‐energy profiles for the substitution‐type reductive eli...Figure 3.25 The energy profiles for the substitution‐type reductive eliminat...Scheme 3.13 Reductive elimination through radical substitution.Figure 3.26 The energy profiles for the reduction of Cu(II) through radical ...Figure 3.27 The energy profiles for the reduction of Cu(II) through intramol...Figure 3.28 The free‐energy profiles for the bimetallic reductive eliminatio...Figure 3.29 The free‐energy profiles for the eliminative reduction of Pd(IV)...Scheme 3.14 Insertion. (a) 1,2‐Insertion, (b) 1,1‐insertion.Figure 3.30 The free‐energy profiles for the 1,2‐alkene insertion in Pd‐cata...Figure 3.31 The free‐energy profiles for the 1,2‐alkyne insertion into Co—C(...Figure 3.32 The free‐energy profiles for the 1,2‐acyl insertion through eith...Figure 3.33 The free‐energy profiles for the 1,1‐carbonyl insertion. The ene...Figure 3.34 The free‐energy profiles for the formation of Rh–carbene complex...Figure 3.35 The free‐energy profiles for the formation of Rh–nitrene complex...Figure 3.36 The free‐energy profiles for the 1,4‐conjugative insertion of di...Figure 3.37 The free‐energy profiles for the carbene insertion. The energies...Figure 3.38 The free‐energy profiles for the acyl insertion through an outer...Scheme 3.15 Elimination. (a) β‐Elimination, (b) α‐elimination.Figure 3.39 The free‐energy profiles for the β‐elimination in Pd‐catalyzed H...Figure 3.40 The free‐energy profiles for the Co‐hydride catalyzed Z‐/E‐isome...Figure 3.41 The free‐energy profiles for the Rh(I) mediated β‐hydride elimin...Figure 3.42 The free‐energy profiles for the Rh(I)‐mediated β‐aryl eliminati...Figure 3.43 The free‐energy profiles for the Rh(I)‐mediated β‐allyl eliminat...Figure 3.44 The free‐energy profiles for the Ru‐mediated β‐carbon eliminatio...Figure 3.45 The free‐energy profiles for

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