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74. Feldt M, Phung QM, Pierloot K, Mata RA, Harvey JN (2019) Limits of coupled-cluster
calculations for non-heme iron complexes. J Chem Theory Comput 15:922–937
75. Flöser BM, Guo Y, Riplinger C, Tuczek F, Neese F (2020) Detailed pair natural orbital-based
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76. Watson LA, Eisenstein O (2002) Entropy explained: the origin of some simple trends. J Chem
Ed 79:1269–1277
77. Izato Y-I, Matsugi A, Koshic M, Miyake A (2019) A simple heuristic approach to estimate the
thermochemistry of condensed-phase molecules based on the polarizable continuum model.
Phys Chem Chem Phys 21:18920–18929
78. González-Fabra J, Castro-Gómez F, Sameera WMC, Nyman G, Kleij AW, Bo C (2019)
Entropic corrections for the evaluation of the catalytic activity in the Al(III) catalysed
formation of cyclic carbonates from CO 2 and epoxides. Cat Sci Technol 9:5433–5440
79. Besora M, Vidossich P, Lledós A, Ujaque G, Maseras F (2018) Calculation of reaction free
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80. Vidossich P, Lledós A, Ujaque G (2016) First-principles molecular dynamics studies of
organometallic complexes and homogeneous catalytic processes. Acc Chem Res
49:1271–1278
81. Mammen M, Shakhnovich EI, Deutch JM, Whitesides GM (1998) Estimating the entropic cost
of self-assembly of multiparticle hydrogen-bonded aggregates based on the cyanuric
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82. Martin RL, Hay PJ, Pratt LR (1998) Hydrolysis of ferric ion in water and conformational
equilibrium. J Phys Chem A 102:3565–3573
83. Wertz DH (1980) Relationship between the gas-phase entropies of molecules and their
entropies of solvation in water and 1-octanol. J Am Chem Soc 102:5316–5322
84. Ribeiro RFM, Marenich AB, Cramer CJ, Truhlar DG (2011) Use of solution-phase vibrational
frequencies in continuum models for the free energy of solvation. J Phys Chem B
115:14556–14562
85. Grimme S (2012) Supramolecular binding thermodynamics by dispersion-corrected density
functional theory. Chem Eur J 18:9955–9964
86. McMullin CL, Jover J, Harvey JN, Fey N (2010) Accurate modelling of Pd(0) + PhX oxidative
addition kinetics. Dalton Trans 39:10833–10836
87. Copéret C, Chabanas M, Saint-Arroman RP, Basset J-M (2003) Homogeneous and heterogeneous catalysis: bridging the gap through surface organometallic chemistry. Angew Chem Int
Ed 42:156–181
88. Wischert R, Laurent P, Copéret C, Delbecq F, Sautet P (2012) γ-Alumina: the essential and
unexpected role of water for the structure, stability, and reactivity of “defect” sites. J Am Chem
Soc 134:14430–14449
89. Grau E, Lesage A, Norsic S, Copéret C, Monteil V, Sautet P (2013) Tetrahydrofuran in TiCl 4 /
THF/MgCl 2 : a non-innocent ligand for supported Ziegler–Natta polymerization catalysts.
ACS Catal 3:52–56
90. Böhme DK, Schwarz H (2005) Gas-phase catalysis by atomic and cluster metal ions: the
ultimate single-site catalysts. Angew Chem Int Ed 44:2336–2354
91. Roithová J, Schröder D (2010) Selective activation of alkanes by gas-phase metal ions. Chem
Rev 110:1170–1211
92. Schröder D (2012) Applications of electrospray ionization mass spectrometry in mechanistic
studies and catalysis research. Acc Chem Res 45:1521–1532
93. Schwarz H (2014) How and why do cluster size, charge state, and ligands affect the course of
metal-mediated gas-phase activation of methane? Isr J Chem 54:1413–1431
36
O. Eisenstein et al.
Organomet Chem. https://doi.org/10.1007/3418_2020_49
73. Radon M (2014) Revisiting the role of exact exchange in DFT spin-state energetics of
transition metal complexes. Phys Chem Chem Phys 6:14479–14488
74. Feldt M, Phung QM, Pierloot K, Mata RA, Harvey JN (2019) Limits of coupled-cluster
calculations for non-heme iron complexes. J Chem Theory Comput 15:922–937
75. Flöser BM, Guo Y, Riplinger C, Tuczek F, Neese F (2020) Detailed pair natural orbital-based
coupled cluster studies of spin crossover energetics. J Chem Theory Comput 16:2224–2235
76. Watson LA, Eisenstein O (2002) Entropy explained: the origin of some simple trends. J Chem
Ed 79:1269–1277
77. Izato Y-I, Matsugi A, Koshic M, Miyake A (2019) A simple heuristic approach to estimate the
thermochemistry of condensed-phase molecules based on the polarizable continuum model.
Phys Chem Chem Phys 21:18920–18929
78. González-Fabra J, Castro-Gómez F, Sameera WMC, Nyman G, Kleij AW, Bo C (2019)
Entropic corrections for the evaluation of the catalytic activity in the Al(III) catalysed
formation of cyclic carbonates from CO 2 and epoxides. Cat Sci Technol 9:5433–5440
79. Besora M, Vidossich P, Lledós A, Ujaque G, Maseras F (2018) Calculation of reaction free
energies in solution: a comparison of current approaches. J Phys Chem A 122:1392–1399
80. Vidossich P, Lledós A, Ujaque G (2016) First-principles molecular dynamics studies of
organometallic complexes and homogeneous catalytic processes. Acc Chem Res
49:1271–1278
81. Mammen M, Shakhnovich EI, Deutch JM, Whitesides GM (1998) Estimating the entropic cost
of self-assembly of multiparticle hydrogen-bonded aggregates based on the cyanuric
acidÁmelamine lattice. J Org Chem 63:3821–3830
82. Martin RL, Hay PJ, Pratt LR (1998) Hydrolysis of ferric ion in water and conformational
equilibrium. J Phys Chem A 102:3565–3573
83. Wertz DH (1980) Relationship between the gas-phase entropies of molecules and their
entropies of solvation in water and 1-octanol. J Am Chem Soc 102:5316–5322
84. Ribeiro RFM, Marenich AB, Cramer CJ, Truhlar DG (2011) Use of solution-phase vibrational
frequencies in continuum models for the free energy of solvation. J Phys Chem B
115:14556–14562
85. Grimme S (2012) Supramolecular binding thermodynamics by dispersion-corrected density
functional theory. Chem Eur J 18:9955–9964
86. McMullin CL, Jover J, Harvey JN, Fey N (2010) Accurate modelling of Pd(0) + PhX oxidative
addition kinetics. Dalton Trans 39:10833–10836
87. Copéret C, Chabanas M, Saint-Arroman RP, Basset J-M (2003) Homogeneous and heterogeneous catalysis: bridging the gap through surface organometallic chemistry. Angew Chem Int
Ed 42:156–181
88. Wischert R, Laurent P, Copéret C, Delbecq F, Sautet P (2012) γ-Alumina: the essential and
unexpected role of water for the structure, stability, and reactivity of “defect” sites. J Am Chem
Soc 134:14430–14449
89. Grau E, Lesage A, Norsic S, Copéret C, Monteil V, Sautet P (2013) Tetrahydrofuran in TiCl 4 /
THF/MgCl 2 : a non-innocent ligand for supported Ziegler–Natta polymerization catalysts.
ACS Catal 3:52–56
90. Böhme DK, Schwarz H (2005) Gas-phase catalysis by atomic and cluster metal ions: the
ultimate single-site catalysts. Angew Chem Int Ed 44:2336–2354
91. Roithová J, Schröder D (2010) Selective activation of alkanes by gas-phase metal ions. Chem
Rev 110:1170–1211
92. Schröder D (2012) Applications of electrospray ionization mass spectrometry in mechanistic
studies and catalysis research. Acc Chem Res 45:1521–1532
93. Schwarz H (2014) How and why do cluster size, charge state, and ligands affect the course of
metal-mediated gas-phase activation of methane? Isr J Chem 54:1413–1431
36
O. Eisenstein et al.