Computational Methods in Organometallic Catalysis - Yu Lan

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Free‐energy profiles for the Mn‐catalyzed C(alkyl)‐H isocyanatio...Scheme 12.5 General modes of Mn‐mediated C—H activations.Figure 12.3 Potential energy profiles for the Mn‐catalyzed C(aryl)‐H alkylat...Figure 12.4 Free‐energy profiles for the Mn‐catalyzed C(aryl)‐H alkylation t...Figure 12.5 Free‐energy profiles for the Mn‐catalyzed dehydrogenative annula...Figure 12.6 Free‐energy profiles for the Mn‐catalyzed annulation of aryl imi...Figure 12.7 Free‐energy profiles for the Mn‐catalyzed hydrogenation of carbo...Figure 12.8 Free‐energy profiles for the Mn‐catalyzed hydrogenation of carbo...Figure 12.9 Free‐energy profiles for the Mn‐catalyzed dehydrogenation of met...Figure 12.10 Free‐energy profiles for the Mn‐catalyzed dehydrogenative coupl...

      13 Chapter 13Scheme 13.1 (a) Ullmann reactions and (b) Ullmann condensations.Scheme 13.2 General mechanism of Ullmann condensations: (a) oxidative additi...Figure 13.1 Free‐energy profiles for the Cu‐catalyzed Ullmann condensation o...Figure 13.2 Free‐energy profiles for the Cu‐catalyzed Ullmann condensation o...Figure 13.3 Free‐energy profiles for the Cu‐catalyzed Ullmann condensation t...Figure 13.4 Free‐energy profiles for the Cu‐catalyzed Ullmann condensation t...Figure 13.5 Free‐energy profiles for the trifluoromethylation of iodobenzene...Figure 13.6 Free‐energy profiles for the Cu‐catalyzed trifluoromethylation o...Scheme 13.3 The generation of CF3 radical.Figure 13.7 Free‐energy profiles for the Cu‐catalyzed trifluoromethylation o...Figure 13.8 Free‐energy profiles of copper‐catalyzed oxytrifluoromethylation...Figure 13.9 Free‐energy profiles of copper‐catalyzed arylation of heterocycl...Figure 13.10 Free‐energy profiles of copper‐catalyzed meta‐arylation of C(ar...Figure 13.11 Free‐energy profiles of copper‐catalyzed intramolecular C(aryl)...Figure 13.12 Free‐energy profiles of copper‐catalyzed oxidative hydroxylatio...Figure 13.13 Free‐energy profiles of copper‐catalyzed C‐H etherifications of...Scheme 13.4 Cu‐mediated alkyne activation modes. (a) Alkyne insertion, (b) o...Scheme 13.5 Cu‐catalyzed [3+2] cycloadditions of terminal alkynes and organi...Figure 13.14 Potential energy profiles of Cu‐catalyzed [3+2] cycloadditions ...Figure 13.15 Free‐energy profiles of Cu‐catalyzed [3+2] cycloadditions of te...Figure 13.16 Free‐energy profiles of Cu‐catalyzed [3+2] cycloadditions of te...Figure 13.17 Free‐energy profiles of the competition of intramolecular 5‐exo...Figure 13.18 Free‐energy profiles of the competition of intramolecular exo‐h...Figure 13.19 Free‐energy profiles for the copper‐catalyzed cross‐coupling of...Figure 13.20 Free‐energy profiles of Cu(II)‐mediated oxidative homo‐coupling...Scheme 13.6 Possible mechanism of Cu‐mediated [2+1] cycloadditions of carben...Figure 13.21 Free‐energy profiles of Cu‐catalyzed [2+1] cycloadditions of ca...Figure 13.22 Free‐energy profiles of Cu‐catalyzed carbene insertion into C(a...Figure 13.23 Free‐energy profiles of Cu‐mediated transformation from α‐diazo...Figure 13.24 Free‐energy profiles of Cu‐catalyzed [2+1] cycloadditions of ni...Figure 13.25 Free‐energy profiles of Cu‐mediated intramolecular amination of...Figure 13.26 Free‐energy profiles of Cu‐catalyzed nitrene insertion into C(a...Scheme 13.7 General mechanism of cuprous‐hydride‐catalyzed hydrofunctionaliz...Figure 13.27 Free‐energy profiles of Cu‐catalyzed hydroborylation of alkynes...Figure 13.28 Free‐energy profiles of Cu‐catalyzed hydrosilylation of ketones...Figure 13.29 Free‐energy profiles of Cu‐catalyzed hydrocarboxylation of alky...Scheme 13.8 General mechanism of cuprous‐catalyzed borylations.Figure 13.30 Free‐energy profiles of Cu‐catalyzed alkylborylation of alkenes...Figure 13.31 Free‐energy profiles of Cu‐catalyzed hydroborylation of alkenes...Figure 13.32 Free‐energy profiles of Cu‐catalyzed boracatboxylation of styre...Figure 13.33 Free‐energy profiles of Cu‐catalyzed hydroborylation of enterna...Figure 13.34 Free‐energy profiles of Cu‐catalyzed diborylation of aldehydes....Figure 13.35 Free‐energy profiles of Cu‐catalyzed reduction of carbon dioxid...

      14 Chapter 14Scheme 14.1 (a) Electron configuration of singlet and triplet carbene; (b) m...Scheme 14.2 General mechanism of silver‐catalyzed carbene transfer reactions...Scheme 14.3 Two activation models of a diazo compound with an Ag species: (a...Figure 14.1 Free‐energy profiles of possible pathways for carbene formation ...Figure 14.2 Free‐energy profiles of carbene formation in Ag‐catalyzed carben...Figure 14.3 Potential energy profiles of Ag‐catalyzed carbene insertion into...Scheme 14.4 Regioselectivity of the nucleophilic addition of a hydroxyl grou...Figure 14.4 Free‐energy profiles for the nucleophilic addition of the carbon...Figure 14.5 Free‐energy profiles of Ag‐catalyzed carbene insertion into the ...Figure 14.6 Free‐energy profiles of possible pathways for carbene insertion ...Scheme 14.5 (a) A triplet nitrene. (b) Triplet Ag(I)–nitrene complex with tw...Figure 14.7 Free‐energy profiles for the formation of a triplet Ag–nitrene c...Figure 14.8 Free‐energy profiles for Ag–nitrene complex formation in N‐amida...Scheme 14.6 Two possible pathways for transition metal‐supported olefin azir...Figure 14.9 Free‐energy profiles for the Ag‐mediated aziridination of alkene...Figure 14.10 Free‐energy profiles for the nucleophilic addition of an amine ...Scheme 14.7 Mechanism of Ag‐catalyzed silylene transfer reactions.Figure 14.11 Free‐energy profiles for the Ag‐catalyzed silylene transfer rea...Scheme 14.8 Ag‐meditated alkyne activation modes: (a) π‐activation and (b) C...Figure 14.12 Free‐energy profiles for the Ag‐catalyzed annulation of proparg...Figure 14.13 Free‐energy profiles for the Ag‐catalyzed decomposition of prop...Figure 14.14 Free‐energy profiles for the Ag‐catalyzed carboxylation of term...

      15 Chapter 15Scheme 15.1 General mechanism of gold‐catalyzed unsaturated bond functionali...Scheme 15.2 Trans‐nucleophilic attack of gold–alkyne complex.Figure 15.1 The free‐energy profiles for the gold‐catalyzed isomerization of...Figure 15.2 The free‐energy profiles for the gold‐catalyzed hydroalkoxylatio...Figure 15.3 The free‐energy profiles for the gold‐catalyzed 4+2 annulation o...Figure 15.4 The free‐energy profiles for the gold‐catalyzed rearrangements o...Figure 15.5 The free‐energy profiles for the gold‐catalyzed oxyarylation of ...Figure 15.6 The free‐energy profiles for the gold‐catalyzed intermolecular h...Figure 15.7 The free‐energy profiles for the gold‐catalyzed cyclization of a...Figure 15.8 The free‐energy profiles for the gold‐catalyzed isomerization of...Figure 15.9 The free‐energy profiles for the gold‐catalyzed intramolecular h...Figure 15.10 The free‐energy profiles for the gold‐catalyzed intermolecular ...Figure 15.11 The free‐energy profiles for the gold‐catalyzed intermolecular ...Scheme 15.3 General mechanism of gold‐catalyzed allylic substitutions.Figure 15.12 The free‐energy profiles for the gold‐catalyzed sigmatropic rea...Figure 15.13 The free‐energy profiles for the gold‐catalyzed etherification ...Figure 15.14 The free‐energy profiles for the gold‐catalyzed hydroamination ...Figure 15.15 The potential energy profiles for the gold‐catalyzed hydroalkox...Figure 15.16 The free‐energy profiles for the gold‐catalyzed cycloisomerizat...Figure 15.17 The free‐energy profiles for the gold‐catalyzed cycloisomerizat...Figure 15.18 The free‐energy profiles for the gold‐catalyzed cycloisomerizat...Figure 15.19 The free‐energy profiles for the gold‐catalyzed cycloisomerizat...Figure 15.20 The free‐energy profiles for the gold‐catalyzed cycloisomerizat...Figure 15.21 The free‐energy profiles for the gold‐catalyzed cycloisomerizat...Figure 15.22 The free‐energy profiles for the gold‐catalyzed cycloisomerizat...

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