26
2 Computational Methods in Rh-Catalyzed C–H Functionalization
61. Dyall KG (2016) Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the light
elements H–Ar. Theor Chem Acc 135
62. Hawkes KJ, Cavell KJ, Yates BF (2008) Rhodium-Catalyzed C–C coupling reactions:
mechanistic considerations. Organometallics 27:4758–4771
63. Zhao D, Li X, Han K, Li X, Wang Y (2015) Theoretical investigations on Rh(III)-catalyzed
cross-dehydrogenative aryl-aryl coupling via C–H bond activation. J Phys Chem A 119:2989–
2997
64. Santoro S, Himo F (2018) Mechanism and selectivity of rhodium-catalyzed C–H bond arylation
of indoles. Int J Quantum Chem 118:e25526
65. Lied F, Lerchen A, Knecht T, Mück-Lichtenfeld C, Glorius F (2016) Versatile Cp*Rh(III)Catalyzed selective Ortho-chlorination of arenes and heteroarenes. ACS Catal 6:7839–7843
66. Yu S, Liu S, Lan Y, Wan B, Li X (2015) Rhodium-catalyzed C–H activation of phenacyl ammonium salts assisted by an oxidizing C–N bond: a combination of experimental and theoretical
studies. J Am Chem Soc 137:1623–1631
67. Tran G, Hesp KD, Mascitti V, Ellman JA (2017) Base-controlled completely selective linear or
branched Rhodium(I)-Catalyzed C–H ortho-Alkylation of azines without preactivation. Angew
Chem Int Ed 56:5899–5903
68. Dang Y, Qu S, Tao Y, Deng X, Wang Z-X (2015) Mechanistic insight into ketone alphaalkylation with unactivated Olefins via C–H activation promoted by metal-organic cooperative
catalysis (MOCC): enriching the MOCC Chemistry. J Am Chem Soc 137:6279–6291
69. Yamaguchi T, Natsui S, Shibata K, Yamazaki K, Rej S, Ano Y, Chatani N (2019) RhodiumCatalyzed alkylation of C–H bonds in aromatic amides with non-activated 1-Alkenes: the
possible generation of carbene intermediates from alkenes. Chem Eur J 25:6915–6919
70. Hay PJ, Wadt WR (1985) Ab initio effective core potentials for molecular calculations.
Potentials for K to Au including the outermost core orbitals. J Chem Phys 82:299–310
71. Fuentealba P, Preuss H, Stoll H, Von Szentpály L (1982) A proper account of core-polarization
with pseudopotentials: single valence-electron alkali compounds. Chem Phys Lett 89:418–422
72. Roy LE, Hay PJ, Martin RL (2008) Revised basis sets for the LANL effective core potentials.
J Chem Theory Comput 4:1029–1031
73. Ehlers AW, Böhme M, Dapprich S, Gobbi A, Höllwarth A, Jonas V, Köhler KF, Stegmann R,
Veldkamp A, Frenking G (1993) A set of f-polarization functions for pseudo-potential basis
sets of the transition metals Sc–Cu, Y–Ag and La–Au. Chem Phys Lett 208:111–114
74. Tomasi J, Mennucci B, Cancès E (1999) The IEF version of the PCM solvation method: an
overview of a new method addressed to study molecular solutes at the QM ab initio level. J
Mol Struc (THEOCHEM) 464:211–226
75. Cossi M, Rega N, Scalmani G, Barone V (2003) Energies, structures, and electronic properties
of molecules in solution with the C-PCM solvation model. J Comput Chem 24:669–681
76. Foresman JB, Keith TA, Wiberg KB, Snoonian J, Frisch MJ (1996) Solvent effects: influence
of cavity shape, truncation of electrostatics, and electron correlation on ab initio reaction field
calculations. J Phys Chem 100:16098–16104
2 Computational Methods in Rh-Catalyzed C–H Functionalization
61. Dyall KG (2016) Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the light
elements H–Ar. Theor Chem Acc 135
62. Hawkes KJ, Cavell KJ, Yates BF (2008) Rhodium-Catalyzed C–C coupling reactions:
mechanistic considerations. Organometallics 27:4758–4771
63. Zhao D, Li X, Han K, Li X, Wang Y (2015) Theoretical investigations on Rh(III)-catalyzed
cross-dehydrogenative aryl-aryl coupling via C–H bond activation. J Phys Chem A 119:2989–
2997
64. Santoro S, Himo F (2018) Mechanism and selectivity of rhodium-catalyzed C–H bond arylation
of indoles. Int J Quantum Chem 118:e25526
65. Lied F, Lerchen A, Knecht T, Mück-Lichtenfeld C, Glorius F (2016) Versatile Cp*Rh(III)Catalyzed selective Ortho-chlorination of arenes and heteroarenes. ACS Catal 6:7839–7843
66. Yu S, Liu S, Lan Y, Wan B, Li X (2015) Rhodium-catalyzed C–H activation of phenacyl ammonium salts assisted by an oxidizing C–N bond: a combination of experimental and theoretical
studies. J Am Chem Soc 137:1623–1631
67. Tran G, Hesp KD, Mascitti V, Ellman JA (2017) Base-controlled completely selective linear or
branched Rhodium(I)-Catalyzed C–H ortho-Alkylation of azines without preactivation. Angew
Chem Int Ed 56:5899–5903
68. Dang Y, Qu S, Tao Y, Deng X, Wang Z-X (2015) Mechanistic insight into ketone alphaalkylation with unactivated Olefins via C–H activation promoted by metal-organic cooperative
catalysis (MOCC): enriching the MOCC Chemistry. J Am Chem Soc 137:6279–6291
69. Yamaguchi T, Natsui S, Shibata K, Yamazaki K, Rej S, Ano Y, Chatani N (2019) RhodiumCatalyzed alkylation of C–H bonds in aromatic amides with non-activated 1-Alkenes: the
possible generation of carbene intermediates from alkenes. Chem Eur J 25:6915–6919
70. Hay PJ, Wadt WR (1985) Ab initio effective core potentials for molecular calculations.
Potentials for K to Au including the outermost core orbitals. J Chem Phys 82:299–310
71. Fuentealba P, Preuss H, Stoll H, Von Szentpály L (1982) A proper account of core-polarization
with pseudopotentials: single valence-electron alkali compounds. Chem Phys Lett 89:418–422
72. Roy LE, Hay PJ, Martin RL (2008) Revised basis sets for the LANL effective core potentials.
J Chem Theory Comput 4:1029–1031
73. Ehlers AW, Böhme M, Dapprich S, Gobbi A, Höllwarth A, Jonas V, Köhler KF, Stegmann R,
Veldkamp A, Frenking G (1993) A set of f-polarization functions for pseudo-potential basis
sets of the transition metals Sc–Cu, Y–Ag and La–Au. Chem Phys Lett 208:111–114
74. Tomasi J, Mennucci B, Cancès E (1999) The IEF version of the PCM solvation method: an
overview of a new method addressed to study molecular solutes at the QM ab initio level. J
Mol Struc (THEOCHEM) 464:211–226
75. Cossi M, Rega N, Scalmani G, Barone V (2003) Energies, structures, and electronic properties
of molecules in solution with the C-PCM solvation model. J Comput Chem 24:669–681
76. Foresman JB, Keith TA, Wiberg KB, Snoonian J, Frisch MJ (1996) Solvent effects: influence
of cavity shape, truncation of electrostatics, and electron correlation on ab initio reaction field
calculations. J Phys Chem 100:16098–16104