28
K. P. Kepp
53. Takemoto JH, Hutchinson B (1973) Low-frequency infrared spectra of complexes which
exhibit magnetic crossover. I. Iron(II) complexes of 1,10-phenanthroline and 2,2 -bipyridine.
Inorg Chem 12:705–708
54. Kepp KP (2011) The ground states of iron(III) porphines: Role of entropy-enthalpy compensation, Fermi correlation, dispersion, and zero-point energies. J Inorg Biochem 105:1286–1292
55. Ashley DC, Jakubikova E (2017) Ironing out the photochemical and spin-crossover behavior
of Fe (II) coordination compounds with computational chemistry. Coord Chem, Rev
56. Phonsri W, Davies CG, Jameson GNL, Moubaraki B, Ward JS, Kruger PE, Chastanet G,
Murray KS (2017) Symmetry breaking above room temperature in an Fe (ii) spin crossover
complex with an N4O2 donor set. Chem Commun 53:1374–1377
57. Yamasaki M, Ishida T (2015) First Iron(II) spin-crossover complex with an N5S coordination
sphere. Chem Lett 44:920–921
58. Phan H, Hrudka JJ, Igimbayeva D, Lawson Daku LM, Shatruk M (2017) A simple approach
for predicting the spin state of homoleptic Fe(II) tris-diimine complexes. J Am Chem Soc
139:6437–6447
59. Scott HS, Staniland RW, Kruger PE (2018) Spin crossover in homoleptic Fe(II) imidazolylimine complexes. Coord Chem Rev 362:24–43
60. Reiher M, Salomon O, Hess BA (2001) Reparameterization of hybrid functionals based on
energy differences of states of different multiplicity. Theor Chem Acc 107:48–55
61. Salomon O, Reiher M, Hess BA (2002) Assertion and validation of the performance of
the B3LYP* functional for the first transition metal row and the G2 test set. J Chem Phys
117:4729–4737
62. Tao J, Perdew JP, Staroverov VN, Scuseria GE (2003) Climbing the density functional ladder:
nonempirical meta generalized gradient approximation designed for molecules and solids.
Phys Rev Lett 91:146401
63. Jensen KP (2008) Bioinorganic chemistry modeled with the TPSSh density functional. Inorg
Chem 47:10357–10365
64. Jensen KP, Cirera J (2009) Accurate computed enthalpies of spin crossover in iron and cobalt
complexes. J Phys Chem A 113:10033–10039
65. Gütlich P, McGarvey BR, Kläui W (1980) Temperature-dependent 5 T 2 (O h )
1 A 1 (O h ) spin
equilibrium in a six-coordinate cobalt (III) complex. Investigation by phosphorus-31 NMR
in solution. Inorg Chem 19:3704–3706
66. Kläui W (1980) High spin-low spin equilibrium in six-coordinate cobalt(III) complexes.
Inorganica Chim Acta 40:X22–X23
67. Kläui W, Eberspach W, Guetlich P (1987) Spin-crossover cobalt(III) complexes: steric and
electronic control of spin state. Inorg Chem 26:3977–3982
68. Chen J-M, Chin Y-Y, Valldor M, Hu Z, Lee J-M, Haw S-C, Hiraoka N, Ishii H, Pao C-W, Tsuei
K-D (2014) A complete high-to-low spin state transition of trivalent cobalt ion in octahedral
symmetry in SrCo 0.5 Ru 0.5 O 3-δ . J Am Chem Soc 136:1514–1519
69. Stauber JM, Zhang S, Gvozdik N, Jiang Y, Avena L, Stevenson KJ, Cummins CC (2018) Cobalt
and vanadium trimetaphosphate polyanions: synthesis, characterization, and electrochemical
evaluation for non-aqueous redox-flow battery applications. J Am Chem Soc 140:538–541
70. Hayami S, Nakaya M, Ohmagari H, Alao AS, Nakamura M, Ohtani R, Yamaguchi R, KurodaSowa T, Clegg JK (2015) Spin-crossover behaviors in solvated cobalt (II) compounds. Dalt
Trans 44:9345–9348
71. Hayami S, Komatsu Y, Shimizu T, Kamihata H, Lee YH (2011) Spin-crossover in cobalt (II)
compounds containing terpyridine and its derivatives. Coord Chem Rev 255:1981–1990
72. Krivokapic I, Zerara M, Daku ML, Vargas A, Enachescu C, Ambrus C, Tregenna-Piggott P,
Amstutz N, Krausz E, Hauser A (2007) Spin-crossover in cobalt (II) imine complexes. Coord
Chem Rev 251:364–378
73. Guo Y, Yang X-L, Wei R-J, Zheng L-S, Tao J (2015) Spin transition and structural transformation in a mononuclear Cobalt(II) complex. Inorg Chem 54:7670–7672
74. Radon M, Drabik G (2018) Spin states and other ligand–field states of aqua complexes revisited
with multireference ab initio calculations including solvation effects. J Chem Theory Comput
K. P. Kepp
53. Takemoto JH, Hutchinson B (1973) Low-frequency infrared spectra of complexes which
exhibit magnetic crossover. I. Iron(II) complexes of 1,10-phenanthroline and 2,2 -bipyridine.
Inorg Chem 12:705–708
54. Kepp KP (2011) The ground states of iron(III) porphines: Role of entropy-enthalpy compensation, Fermi correlation, dispersion, and zero-point energies. J Inorg Biochem 105:1286–1292
55. Ashley DC, Jakubikova E (2017) Ironing out the photochemical and spin-crossover behavior
of Fe (II) coordination compounds with computational chemistry. Coord Chem, Rev
56. Phonsri W, Davies CG, Jameson GNL, Moubaraki B, Ward JS, Kruger PE, Chastanet G,
Murray KS (2017) Symmetry breaking above room temperature in an Fe (ii) spin crossover
complex with an N4O2 donor set. Chem Commun 53:1374–1377
57. Yamasaki M, Ishida T (2015) First Iron(II) spin-crossover complex with an N5S coordination
sphere. Chem Lett 44:920–921
58. Phan H, Hrudka JJ, Igimbayeva D, Lawson Daku LM, Shatruk M (2017) A simple approach
for predicting the spin state of homoleptic Fe(II) tris-diimine complexes. J Am Chem Soc
139:6437–6447
59. Scott HS, Staniland RW, Kruger PE (2018) Spin crossover in homoleptic Fe(II) imidazolylimine complexes. Coord Chem Rev 362:24–43
60. Reiher M, Salomon O, Hess BA (2001) Reparameterization of hybrid functionals based on
energy differences of states of different multiplicity. Theor Chem Acc 107:48–55
61. Salomon O, Reiher M, Hess BA (2002) Assertion and validation of the performance of
the B3LYP* functional for the first transition metal row and the G2 test set. J Chem Phys
117:4729–4737
62. Tao J, Perdew JP, Staroverov VN, Scuseria GE (2003) Climbing the density functional ladder:
nonempirical meta generalized gradient approximation designed for molecules and solids.
Phys Rev Lett 91:146401
63. Jensen KP (2008) Bioinorganic chemistry modeled with the TPSSh density functional. Inorg
Chem 47:10357–10365
64. Jensen KP, Cirera J (2009) Accurate computed enthalpies of spin crossover in iron and cobalt
complexes. J Phys Chem A 113:10033–10039
65. Gütlich P, McGarvey BR, Kläui W (1980) Temperature-dependent 5 T 2 (O h )
1 A 1 (O h ) spin
equilibrium in a six-coordinate cobalt (III) complex. Investigation by phosphorus-31 NMR
in solution. Inorg Chem 19:3704–3706
66. Kläui W (1980) High spin-low spin equilibrium in six-coordinate cobalt(III) complexes.
Inorganica Chim Acta 40:X22–X23
67. Kläui W, Eberspach W, Guetlich P (1987) Spin-crossover cobalt(III) complexes: steric and
electronic control of spin state. Inorg Chem 26:3977–3982
68. Chen J-M, Chin Y-Y, Valldor M, Hu Z, Lee J-M, Haw S-C, Hiraoka N, Ishii H, Pao C-W, Tsuei
K-D (2014) A complete high-to-low spin state transition of trivalent cobalt ion in octahedral
symmetry in SrCo 0.5 Ru 0.5 O 3-δ . J Am Chem Soc 136:1514–1519
69. Stauber JM, Zhang S, Gvozdik N, Jiang Y, Avena L, Stevenson KJ, Cummins CC (2018) Cobalt
and vanadium trimetaphosphate polyanions: synthesis, characterization, and electrochemical
evaluation for non-aqueous redox-flow battery applications. J Am Chem Soc 140:538–541
70. Hayami S, Nakaya M, Ohmagari H, Alao AS, Nakamura M, Ohtani R, Yamaguchi R, KurodaSowa T, Clegg JK (2015) Spin-crossover behaviors in solvated cobalt (II) compounds. Dalt
Trans 44:9345–9348
71. Hayami S, Komatsu Y, Shimizu T, Kamihata H, Lee YH (2011) Spin-crossover in cobalt (II)
compounds containing terpyridine and its derivatives. Coord Chem Rev 255:1981–1990
72. Krivokapic I, Zerara M, Daku ML, Vargas A, Enachescu C, Ambrus C, Tregenna-Piggott P,
Amstutz N, Krausz E, Hauser A (2007) Spin-crossover in cobalt (II) imine complexes. Coord
Chem Rev 251:364–378
73. Guo Y, Yang X-L, Wei R-J, Zheng L-S, Tao J (2015) Spin transition and structural transformation in a mononuclear Cobalt(II) complex. Inorg Chem 54:7670–7672
74. Radon M, Drabik G (2018) Spin states and other ligand–field states of aqua complexes revisited
with multireference ab initio calculations including solvation effects. J Chem Theory Comput