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Ujaque G, de Lera AR, Álvarez R, Maseras F, Espinet P (2009) C-C reductive elimination
in palladium complexes, and the role of coupling additives. A DFT study supported by
experiment. J Am Chem Soc 131:3650–3657
54. Goliaszewski A, Schwartz J (1984) Carbon-carbon bond formation by induced elimination
from unsymmetrically substituted (allyl)(allyl')palladium complexes. J Am Chem Soc
106:5028–5030
55. Kluwer AM, Elsevier CJ, Bühl M, Lutz M, Spek A (2003) Zero-valent palladium complexes
with monodentate nitrogen σ-donor ligands. Angew Chem Int Ed 42:3501–3504
56. Zhao X, Ma X, Zhu R, Zhang D (2020) Mechanism and origin of MAD-induced Ni/Nheterocyclic carbene-catalyzed regio- and enantioselective C-H cyclization of pyridines with
alkenes. Chem Eur J 26:5459–5468
57. Besora M, Braga AAC, Ujaque G, Maseras F, Lledós A (2011) The importance of conformational search: a test case on the catalytic cycle of the Suzuki–Miyaura cross-coupling. Theor
Chem Accounts 128:639–646
58. Munkerup K, Thulin M, Tan D, Lim X, Lee R, Huang K-W (2019) Importance of thorough
conformational analysis in modelling transition metal-mediated reactions: case studies on
pincer complexes containing phosphine groups. J Saudi Chem Soc 23:1206–1218
59. Vitek AK, Jugovic TME, Zimmerman PM (2020) Revealing the strong relationships between
ligand conformers and activation barriers: a case study of bisphosphine reductive elimination.
ACS Catal 10:7136–7145
60. Lepori C, Gómez-Orellana P, Ouharzoune A, Guillot R, Lledós A, Ujaque G, Hannedouche J
(2018) Well-defined β-diketiminatocobalt(II) complexes for alkene cyclohydroamination of
primary amines. ACS Catal 8:4446–4451
61. Seminario JM (1996) Calculation of intramolecular force fields from second-derivative tensors. Int J Quantum Chem 60:1271–1277
62. Li P, Merz Jr KM (2016) MCPB.py: a python based metal center parameter builder. J Chem
Inf Model 56:599–604
63. Burns M, Essafi S, Bame JR, Bull SP, Webster MP, Balieu S, Dale JW, Butts CP, Harvey JN,
Aggarwal VK (2014) Assembly-line synthesis of organic molecules with tailored shapes.
Nature 513:183–188
64. Yepes D, Neese F, List B, Bistoni G (2020) Unveiling the delicate balance of steric and
dispersion interactions in organocatalysis using high-level computational methods. J Am
Chem Soc 142:3613–3625
65. Bryantsev VS, Diallo MS, Goddard III WA (2008) Calculation of solvation free energies of
charged solutes using mixed cluster/continuum models. J Phys Chem B 112:9709–9719
66. Qi S-C, Hayashi J-I, Zhang L (2016) Recent application of calculations of metal complexes
based on density functional theory. RSC Adv 6:77375–77395
67. Liakos DG, Sparta M, Kesharwani MK, Martin JML, Neese F (2015) DLPNO benchmark:
exploring the accuracy limits of local pair natural orbital coupled-cluster theory. J Chem
Theory Comput 11:1525–1539
68. Hopmannm KH (2016) How accurate is DFT for iridium-mediated chemistry? Organometallics 35:3795–3807
69. Sun Y, Chen H (2016) DFT methods to study the reaction mechanism of iridium-catalyzed
hydrogenation of olefins: which functional should be chosen? ChemPhysChem 17:119–127
70. Rohmann K, Hölscher M, Leitner W (2016) Can contemporary density functional theory
predict energy spans in molecular catalysis accurately enough to be applicable for in silico
catalyst design? A computational/experimental case study for the ruthenium-catalyzed hydrogenation of olefins. J Am Chem Soc 138:433–443
71. Lyngvi E, Sanhueza IA, Schoenebeck F (2015) Dispersion makes the difference: bisligated
transition states found for the oxidative addition of Pd(PtBu 3 ) 2 to Ar-OSO 2 R and dispersioncontrolled chemoselectivity in reactions with Pd[P(iPr)(tBu 2 )] 2 . Organometallics 34:805–812
What Makes a Good (Computed) Energy Profile?
35
Ujaque G, de Lera AR, Álvarez R, Maseras F, Espinet P (2009) C-C reductive elimination
in palladium complexes, and the role of coupling additives. A DFT study supported by
experiment. J Am Chem Soc 131:3650–3657
54. Goliaszewski A, Schwartz J (1984) Carbon-carbon bond formation by induced elimination
from unsymmetrically substituted (allyl)(allyl')palladium complexes. J Am Chem Soc
106:5028–5030
55. Kluwer AM, Elsevier CJ, Bühl M, Lutz M, Spek A (2003) Zero-valent palladium complexes
with monodentate nitrogen σ-donor ligands. Angew Chem Int Ed 42:3501–3504
56. Zhao X, Ma X, Zhu R, Zhang D (2020) Mechanism and origin of MAD-induced Ni/Nheterocyclic carbene-catalyzed regio- and enantioselective C-H cyclization of pyridines with
alkenes. Chem Eur J 26:5459–5468
57. Besora M, Braga AAC, Ujaque G, Maseras F, Lledós A (2011) The importance of conformational search: a test case on the catalytic cycle of the Suzuki–Miyaura cross-coupling. Theor
Chem Accounts 128:639–646
58. Munkerup K, Thulin M, Tan D, Lim X, Lee R, Huang K-W (2019) Importance of thorough
conformational analysis in modelling transition metal-mediated reactions: case studies on
pincer complexes containing phosphine groups. J Saudi Chem Soc 23:1206–1218
59. Vitek AK, Jugovic TME, Zimmerman PM (2020) Revealing the strong relationships between
ligand conformers and activation barriers: a case study of bisphosphine reductive elimination.
ACS Catal 10:7136–7145
60. Lepori C, Gómez-Orellana P, Ouharzoune A, Guillot R, Lledós A, Ujaque G, Hannedouche J
(2018) Well-defined β-diketiminatocobalt(II) complexes for alkene cyclohydroamination of
primary amines. ACS Catal 8:4446–4451
61. Seminario JM (1996) Calculation of intramolecular force fields from second-derivative tensors. Int J Quantum Chem 60:1271–1277
62. Li P, Merz Jr KM (2016) MCPB.py: a python based metal center parameter builder. J Chem
Inf Model 56:599–604
63. Burns M, Essafi S, Bame JR, Bull SP, Webster MP, Balieu S, Dale JW, Butts CP, Harvey JN,
Aggarwal VK (2014) Assembly-line synthesis of organic molecules with tailored shapes.
Nature 513:183–188
64. Yepes D, Neese F, List B, Bistoni G (2020) Unveiling the delicate balance of steric and
dispersion interactions in organocatalysis using high-level computational methods. J Am
Chem Soc 142:3613–3625
65. Bryantsev VS, Diallo MS, Goddard III WA (2008) Calculation of solvation free energies of
charged solutes using mixed cluster/continuum models. J Phys Chem B 112:9709–9719
66. Qi S-C, Hayashi J-I, Zhang L (2016) Recent application of calculations of metal complexes
based on density functional theory. RSC Adv 6:77375–77395
67. Liakos DG, Sparta M, Kesharwani MK, Martin JML, Neese F (2015) DLPNO benchmark:
exploring the accuracy limits of local pair natural orbital coupled-cluster theory. J Chem
Theory Comput 11:1525–1539
68. Hopmannm KH (2016) How accurate is DFT for iridium-mediated chemistry? Organometallics 35:3795–3807
69. Sun Y, Chen H (2016) DFT methods to study the reaction mechanism of iridium-catalyzed
hydrogenation of olefins: which functional should be chosen? ChemPhysChem 17:119–127
70. Rohmann K, Hölscher M, Leitner W (2016) Can contemporary density functional theory
predict energy spans in molecular catalysis accurately enough to be applicable for in silico
catalyst design? A computational/experimental case study for the ruthenium-catalyzed hydrogenation of olefins. J Am Chem Soc 138:433–443
71. Lyngvi E, Sanhueza IA, Schoenebeck F (2015) Dispersion makes the difference: bisligated
transition states found for the oxidative addition of Pd(PtBu 3 ) 2 to Ar-OSO 2 R and dispersioncontrolled chemoselectivity in reactions with Pd[P(iPr)(tBu 2 )] 2 . Organometallics 34:805–812
What Makes a Good (Computed) Energy Profile?
35