Computational Methods in Organometallic Catalysis. Yu Lan

3.48 The free‐energy profiles for the concerted transmetallation betw...Figure 3.49 The free‐energy profiles for the concerted transmetallation betw...Figure 3.50 The free‐energy profiles for the second transmetallation in Nigi...Figure 3.51 The free‐energy profiles for the alkoxysilane‐catalyzed transmet...Figure 3.52 The free‐energy profiles for the transmetallation in Negishi cou...Figure 3.53 The free‐energy profiles for the transmetallation of nickel brom...Figure 3.54 The free‐energy profiles for the transmetallation of propargyl b...Scheme 3.18 Transmetallation through electrophilic substitution.Figure 3.55 The free‐energy profiles for the transmetallation of rhodium and...Figure 3.56 The free‐energy profiles for the transmetallation of vinyl stann...Figure 3.57 The free‐energy profiles for the transmetallation through oxidat...Scheme 3.19 Metathesis.Scheme 3.20 σ‐bond metathesis and FMO interactions.Figure 3.58 The free‐energy profiles for the σ‐bond metathesis of Zr(IV)(NMeFigure 3.59 The free‐energy profiles for the σ‐bond metathesis of Ni(II) ter...Figure 3.60 The free‐energy profiles for the Rh‐F‐mediated C—H activation th...Scheme 3.21 Olefin metathesis and its mechanism.Scheme 3.22 FMO interactions of olefin metathesis.Figure 3.61 The free‐energy profiles for the Ru‐mediated olefin metathesis. ...Figure 3.62 The free‐energy profiles for the Ru‐mediated olefin/acetylene me...Scheme 3.23 Alkyne metathesis.Figure 3.63 The free‐energy profiles for the Re‐mediated alkyne metathesis. ...

      4 Chapter 4Scheme 4.1 A typical catalytic cycle for Ni‐mediated C—H activation and func...Figure 4.1 The free‐energy profiles for the Ni catalyzed C—H activation and ...Figure 4.2 The free‐energy profiles for the Ni catalyzed C—H activation and ...Figure 4.3 The free‐energy profiles for the Ni catalyzed C—H activation and ...Figure 4.4 The free‐energy profiles for the acetylene‐assisted Ni catalyzed ...Figure 4.5 The free‐energy profiles for the Ni‐catalyzed Tishchenko reaction...Scheme 4.2 General catalytic cycles for the Ni‐mediated C—halogen bond activ...Figure 4.6 The free‐energy profiles for the Ni‐catalyzed carbonylation of al...Figure 4.7 The free‐energy profiles for the Ni‐catalyzed trifluoromethylthio...Figure 4.8 The free‐energy profiles for the Ni‐catalyzed cross‐coupling reac...Figure 4.9 The energy profiles for the Ni(I)‐catalyzed Negishi cross‐couplin...Scheme 4.3 Ni‐catalyzed Negishi type cross‐coupling reactions through a radi...Figure 4.10 The free‐energy profiles for Ni‐catalyzed Negishi‐type cross‐cou...Figure 4.11 The free‐energy profiles for Ni‐catalyzed reductive coupling bet...Figure 4.12 The free‐energy profiles for Ni‐catalyzed cross‐coupling reactio...Scheme 4.4 Ni‐mediated C—O bond activation.Figure 4.13 The free‐energy profiles for Ni‐catalyzed catalyzed hydrogenolys...Scheme 4.5 The competition of the oxidative addition with C(aryl)—O bond or ...Figure 4.14 The free‐energy profiles for base‐assisted oxidative addition of...Figure 4.15 The free‐energy profiles for Lewis acid‐assisted oxidative addit...Scheme 4.6 Possible models for Ni(0)‐mediated C—O bond activation.Scheme 4.7 The Ni‐assisted C—O bond activation of phenyl acetate.Figure 4.16 The free‐energy profiles for the Ni‐catalyzed decarboxylative ar...Scheme 4.8 Regioselectivity of Ni‐catalyzed ester arylation.Figure 4.17 The free‐energy profiles for the Ni‐catalyzed regioselective est...Scheme 4.9 Ligand‐controlled regioselectivity of Ni‐catalyzed ester arylatio...Figure 4.18 The free‐energy profiles for the oxidative addition of C—O bond ...Figure 4.19 The free‐energy profiles for the oxidative addition of C—O bond ...Figure 4.20 The free‐energy profiles for the Ni‐mediated deaminative Suzuki–...Figure 4.21 The free‐energy profiles for the Ni‐catalyzed Suzuki–Miyaura cro...Figure 4.22 The free‐energy profiles for the Ni‐catalyzed esterification of ...Figure 4.23 The energy profiles for the Ni‐catalyzed phenylcyanation of alky...Figure 4.24 The free‐energy profiles for the Ni‐catalyzed transfer hydrocyan...Figure 4.25 The free‐energy profiles for the Ni‐assisted decomposition of ke...Scheme 4.10 Ni‐mediated unsaturated bond activation.Scheme 4.11 Mechanism of Ni‐mediated two‐component unsaturated compounds act...Figure 4.26 The energy profiles for the key step of Ni‐mediated enyne cycloa...Figure 4.27 The free‐energy profiles for the key step of Ni‐mediated alkyne–...Figure 4.28 The free‐energy profiles for the Ni(0)‐catalyzed hydroalkoxylati...Figure 4.29 The free‐energy profiles for the Ni‐catalyzed hydrocarboxylation...Figure 4.30 The free‐energy profiles for the Ni‐catalyzed hydrosilylation of...Figure 4.31 The free‐energy profiles for the Ni(II)‐catalyzed dihydrogenatio...Figure 4.32 The free‐energy profiles for the Ni‐catalyzed reductive carboxyl...Figure 4.33 The free‐energy profiles for the Ni‐catalyzed hydroamination of ...Scheme 4.12 Ni‐mediated cyclizations. (a) Annulations, (b) ring substitution...Scheme 4.13 The common mechanism of Ni‐catalyzed cycloadditions.Figure 4.34 The free‐energy profiles for the Ni‐catalyzed tetramerization of...Figure 4.35 The free‐energy profiles for the Ni‐catalyzed cycloaddition of d...Figure 4.36 The free‐energy profiles for the Ni(0)‐carbene catalyzed intramo...Figure 4.37 The free‐energy profiles for the Ni(0)‐carbene catalyzed cycload...Scheme 4.14 The mechanism of Ni‐mediated ring substitutions.Figure 4.38 The free‐energy profiles for the Ni‐catalyzed cycloaddition ring...Figure 4.39 The free‐energy profiles for the Ni‐catalyzed cycloaddition ring...Scheme 4.15 The mechanism of Ni‐mediated ring extensions.Figure 4.40 The free‐energy profiles for the Ni‐catalyzed ring extension of ...Figure 4.41 The free‐energy profiles for the Ni‐catalyzed ring extension of ...

      5 Chapter 5Scheme 5.1 General mechanism of Pd‐catalyzed cross‐coupling reactions.Scheme 5.2 The mechanism of Suzuki–Miyaura cross‐coupling.Figure 5.1 The energy profiles for a model reaction of Pd‐catalyzed Suzuki–M...Scheme 5.3 (a) Pd‐catalyzed tandem Suzuki–Miyaura cross‐coupling with polyha...Scheme 5.4 Regioselectivity of Pa‐catalyzed Suzuki–Miyaura cross‐coupling wi...Figure 5.2 The free‐energy profiles for Pd‐catalyzed Suzuki–Miyaura cross‐co...Figure 5.3 The free‐energy profiles for Pd‐catalyzed Suzuki–Miyaura cross‐co...Figure 5.4 The calculated free energies for the key transition states of oxi...Scheme 5.5 Pd‐catalyzed Negishi coupling.Figure 5.5 The free‐energy profiles for a typical Pd‐catalyzed Negishi cross...Figure 5.6 The free‐energy profiles for a typical Pd‐catalyzed Negishi cross...Figure 5.7 The free‐energy profiles for the key step of transmetalation in P...Figure 5.8 The free‐energy profiles for the second transmetalation in Negish...Figure 5.9 The free‐energy profiles for a model reaction of Pd‐catalyzed Sti...Scheme 5.6 Pd‐catalyzed Hiyama coupling.Figure 5.10 The energy profiles for a model reaction of Pd‐catalyzed Hiyama ...Figure 5.11 The free‐energy profiles for a Pd‐catalyzed Hiyama coupling with...Scheme 5.7 Mechanism of Heck–Mizoroki reaction.Figure 5.12 The free‐energy profiles for a Pd‐catalyzed Heck–Mizoroki reacti...Figure 5.13 The free‐energy profiles for a Pd‐catalyzed Heck–Mizoroki reacti...Figure 5.14 The free‐energy profiles for a Pd‐catalyzed