The Electronic Determinants of Spin Crossover Described …
29
75. Nielsen MT, Moltved KA, Kepp KP (2018) Electron transfer of hydrated transition-metal
ions and the electronic state of Co 3+ (aq). Inorg Chem 57:7914–7924
76. Johnson DA, Sharpe AG (1964) Reactions of cobalt(III) compounds: magnitude of
Cobalt(III)/Cobalt(II) standard potential in aqueous solution. J Chem Soc 3490–3492
77. Winkler JR, Rice SF, Gray HB (1981) On the role of the high-spin state in the water exchange
reaction of Hexaaquocobalt(III). Comments Inorg Chem 1:47–51
78. Navon G (1981) A search for the thermally populated high-spin excited state of hexaaquocobalt(3+) by coblt NMR. J Phys Chem 85:3547–3549
79. Habib HS, Hunt JP (1966) Electron-transfer reactions between aqueous cobaltous and cobaltic
ions. J Am Chem Soc 88:1668–1671
80. Chou M, Creutz C, Sutin N (1977) Rate constants and activation parameters for outer-sphere
electron-transfer reactions and comparisons with the predictions of Marcus theory. J Am
Chem Soc 99:5615–5623
81. Shatruk M, Phan H, Chrisostomo BA, Suleimenova A (2015) Symmetry-breaking structural
phase transitions in spin crossover complexes. Coord Chem Rev 289–290:62–73
82. Ni Z-P, Liu J-L, Hoque MN, Liu W, Li J-Y, Chen Y-C, Tong M-L (2017) Recent advances in
guest effects on spin-crossover behavior in Hofmann-type metal-organic frameworks. Coord
Chem Rev 335:28–43
83. Halder GJ, Kepert CJ, Moubaraki B, Murray KS, Cashion JD (2002) Guest-dependent spin
crossover in a nanoporous molecular framework material. Science (80–) 298:1762–1765
84. Struch N, Bannwarth C, Ronson TK, Lorenz Y, Mienert B, Wagner N, Engeser M, Bill E,
Puttreddy R, Rissanen K (2017) An octanuclear metallosupramolecular cage designed to
exhibit spin-crossover behavior. Angew Chem Int Ed 56:4930–4935
85. Kumar KS, Studniarek M, Heinrich B, Arabski J, Schmerber G, Bowen M, Boukari S, Beaurepaire E, Dreiser J, Ruben M (2018) Engineering on-surface spin crossover: spin-state
switching in a self-assembled film of vacuum-sublimable functional molecule. Adv Mater
30:1705416
86. Zhang L, Kepp KP, Ulstrup J, Zhang J (2018) Redox potentials and electronic states of iron
porphyrin IX adsorbed on single crystal gold electrode surfaces. Langmuir 34:3610–3618
87. Kepenekian M, Le Guennic B, Robert V (2009) Primary role of the electrostatic contributions
in a rational growth of hysteresis loop in spin-crossover Fe (II) complexes. J Am Chem Soc
131:11498–11502
88. Kahn O, Martinez CJ (1998) Spin-transition polymers: from molecular materials toward
memory devices. Science 279:44–48
89. Cirera J, Ruiz E (2016) Theoretical modeling of the ligand-tuning effect over the transition
temperature in four-coordinated FeII molecules. Inorg Chem 55:1657–1663
90. Tailleur E, Marchivie M, Daro N, Chastanet G, Guionneau P (2017) Thermal spin-crossover
with a large hysteresis spanning room temperature in a mononuclear complex. Chem Commun
53:4763–4766
91. Grimme S, Antony J, Ehrlich S, Krieg H (2010) A consistent and accurate ab initio
parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu.
J Chem Phys 132:154104
92. Buˇ cko T, Hafner J, Lebègue S, Ángyán JG (2012) Spin crossover transition of
Fe(phen) 2 (NCS) 2 : periodic dispersion-corrected density-functional study. Phys Chem Chem
Phys 14:5389–5396
93. Timken MD, Wilson SR, Hendrickson DN (1985) Dynamics of spin-state interconversion and
cooperativity for ferric spin-crossover complexes in the solid state. 4. Pyruvic acid thiosemicarbazone complex. Inorg Chem 24:3450–3457
94. Siig OS, Kepp KP (2018) Iron (II) and Iron (III) spin crossover: toward an optimal density
functional. J Phys Chem A 122:4208–4217
95. Kepp KP, Dasmeh P (2013) Effect of distal interactions on O 2 binding to heme. J Phys Chem
B 117:3755–3770
96. Kepp KP (2017) Heme isomers substantially affect heme’s electronic structure and function.
Phys Chem Chem Phys 19:22355–22362
29
75. Nielsen MT, Moltved KA, Kepp KP (2018) Electron transfer of hydrated transition-metal
ions and the electronic state of Co 3+ (aq). Inorg Chem 57:7914–7924
76. Johnson DA, Sharpe AG (1964) Reactions of cobalt(III) compounds: magnitude of
Cobalt(III)/Cobalt(II) standard potential in aqueous solution. J Chem Soc 3490–3492
77. Winkler JR, Rice SF, Gray HB (1981) On the role of the high-spin state in the water exchange
reaction of Hexaaquocobalt(III). Comments Inorg Chem 1:47–51
78. Navon G (1981) A search for the thermally populated high-spin excited state of hexaaquocobalt(3+) by coblt NMR. J Phys Chem 85:3547–3549
79. Habib HS, Hunt JP (1966) Electron-transfer reactions between aqueous cobaltous and cobaltic
ions. J Am Chem Soc 88:1668–1671
80. Chou M, Creutz C, Sutin N (1977) Rate constants and activation parameters for outer-sphere
electron-transfer reactions and comparisons with the predictions of Marcus theory. J Am
Chem Soc 99:5615–5623
81. Shatruk M, Phan H, Chrisostomo BA, Suleimenova A (2015) Symmetry-breaking structural
phase transitions in spin crossover complexes. Coord Chem Rev 289–290:62–73
82. Ni Z-P, Liu J-L, Hoque MN, Liu W, Li J-Y, Chen Y-C, Tong M-L (2017) Recent advances in
guest effects on spin-crossover behavior in Hofmann-type metal-organic frameworks. Coord
Chem Rev 335:28–43
83. Halder GJ, Kepert CJ, Moubaraki B, Murray KS, Cashion JD (2002) Guest-dependent spin
crossover in a nanoporous molecular framework material. Science (80–) 298:1762–1765
84. Struch N, Bannwarth C, Ronson TK, Lorenz Y, Mienert B, Wagner N, Engeser M, Bill E,
Puttreddy R, Rissanen K (2017) An octanuclear metallosupramolecular cage designed to
exhibit spin-crossover behavior. Angew Chem Int Ed 56:4930–4935
85. Kumar KS, Studniarek M, Heinrich B, Arabski J, Schmerber G, Bowen M, Boukari S, Beaurepaire E, Dreiser J, Ruben M (2018) Engineering on-surface spin crossover: spin-state
switching in a self-assembled film of vacuum-sublimable functional molecule. Adv Mater
30:1705416
86. Zhang L, Kepp KP, Ulstrup J, Zhang J (2018) Redox potentials and electronic states of iron
porphyrin IX adsorbed on single crystal gold electrode surfaces. Langmuir 34:3610–3618
87. Kepenekian M, Le Guennic B, Robert V (2009) Primary role of the electrostatic contributions
in a rational growth of hysteresis loop in spin-crossover Fe (II) complexes. J Am Chem Soc
131:11498–11502
88. Kahn O, Martinez CJ (1998) Spin-transition polymers: from molecular materials toward
memory devices. Science 279:44–48
89. Cirera J, Ruiz E (2016) Theoretical modeling of the ligand-tuning effect over the transition
temperature in four-coordinated FeII molecules. Inorg Chem 55:1657–1663
90. Tailleur E, Marchivie M, Daro N, Chastanet G, Guionneau P (2017) Thermal spin-crossover
with a large hysteresis spanning room temperature in a mononuclear complex. Chem Commun
53:4763–4766
91. Grimme S, Antony J, Ehrlich S, Krieg H (2010) A consistent and accurate ab initio
parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu.
J Chem Phys 132:154104
92. Buˇ cko T, Hafner J, Lebègue S, Ángyán JG (2012) Spin crossover transition of
Fe(phen) 2 (NCS) 2 : periodic dispersion-corrected density-functional study. Phys Chem Chem
Phys 14:5389–5396
93. Timken MD, Wilson SR, Hendrickson DN (1985) Dynamics of spin-state interconversion and
cooperativity for ferric spin-crossover complexes in the solid state. 4. Pyruvic acid thiosemicarbazone complex. Inorg Chem 24:3450–3457
94. Siig OS, Kepp KP (2018) Iron (II) and Iron (III) spin crossover: toward an optimal density
functional. J Phys Chem A 122:4208–4217
95. Kepp KP, Dasmeh P (2013) Effect of distal interactions on O 2 binding to heme. J Phys Chem
B 117:3755–3770
96. Kepp KP (2017) Heme isomers substantially affect heme’s electronic structure and function.
Phys Chem Chem Phys 19:22355–22362