30
K. P. Kepp
97. Pyykkö P (2012) Relativistic effects in chemistry: more common than you thought. Annu Rev
Phys Chem 63:45–64
98. Jensen KP, Roos BO, Ryde U (2007) Performance of density functionals for first row transition
metal systems. J Chem Phys 126:14103
99. Hess BA (1986) Relativistic electronic-structure calculations employing a two-component
no-pair formalism with external-field projection operators. Phys Rev A 33:3742
100. Reiher M, Wolf A (2004) Exact decoupling of the Dirac Hamiltonian. I. General theory. J
Chem Phys 121:2037–2047
101. Moore CE (1971) Atomic energy levels. Atomic energy levels. United States Department of
Commerce & National Bureau of Standards, Washington, DC, pp 56–57
102. Sousa C, Domingo A, de Graaf C (2018) Effect of second-order spin-orbit coupling on the
interaction between spin states in spin-crossover systems. Chem Eur J 24:5146–5152
103. de Graaf C, Sousa C (2010) Study of the light-induced spin crossover process of the
[Fe II (bpy) 3 ] 2+ complex. Chem Eur J 16:4550–4556
104. Paulsen H, Trautwein AX (2004) Density functional theory calculations for spin crossover
complexes. In: Spin crossover in transition metal compounds III. Springer, pp 197–219
105. Pyykko P (1988) Relativistic effects in structural chemistry. Chem Rev 88:563–594
106. Nakamoto T, Tan Z-C, Sorai M (2001) Heat capacity of the spin crossover complex [Fe(2pic) 3 ]Cl 2 ·MeOH: a spin crossover phenomenon with weak cooperativity in the solid state.
Inorg Chem 40:3805–3809
107. Sorai M (2001) Calorimetric investigations of phase transitions occurring in molecule-based
materials in which electrons are directly involved. Bull Chem Soc Jpn 74:2223–2253
108. Addison AW, Burman S, Wahlgren CG, Rajan OA, Rowe TM, Sinn E (1987) New iron (II)
spin-crossover complexes with heterocyclic amine-derived ligands and STEPS experiments
on photogenerated metastable high-spin states. J Chem Soc Dalt Trans 2621–2630
109. Chum HL, Vanin JA, Holanda MID (1982) Tris (2-(aminomethyl) pyridine)iron(II): a new
spin-state equilibrium in solution. Inorg Chem 21:1146–1152
110. Létard J-F, Guionneau P, Rabardel L, Howard JAK, Goeta AE, Chasseau D, Kahn O (1998)
Structural, magnetic, and photomagnetic studies of a mononuclear iron (II) derivative exhibiting an exceptionally abrupt spin transition. Light-induced thermal hysteresis phenomenon.
Inorg Chem 37:4432–4441
111. Strauß B, Linert W, Gutmann V, Jameson RF (1992) Spin-crossover complexes in solution,
I. Substitutional lability of [Fe(bzimpy) 2 ](ClO 4 ) 2 . Chem Mon 123:537–546
112. Boˇ ca R, Boˇ ca M, Dlhᡠn L, Falk K, Fuess H, Haase W, Jarošˇ ciak R, Papánková B, Renz F,
Vrbová M, Werner R (2001) Strong cooperativeness in the mononuclear iron(II) derivative
exhibiting an abrupt spin transition above 400 K. Inorg Chem 40:3025–3033
113. Nakamoto T, Bhattacharjee A, Sorai M (2004) Cause for unusually large thermal hysteresis
of spin crossover in [Fe(2-pic) 3 ]Cl 2 · H2O. Bull Chem Soc Jpn 77:921–932
114. Bartel M, Absmeier A, Jameson GNL, Werner F, Kato K, Takata M, Boca R, Hasegawa
M, Mereiter K, Caneschi A (2007) Modification of spin crossover behavior through solvent
assisted formation and solvent inclusion in a triply interpenetrating three-dimensional network. Inorg Chem 46:4220–4229
115. Lemercier G, Bousseksou A, Verelst M, Varret F, Tuchagues JP (1995) Dynamic spincrossover in [FeII(TRIM) 2 ]Cl 2 investigated by Mössbauer spectroscopy and magnetic measurements. J Magn Magn Mater 150:227–230
116. Dose EV, Murphy KMM, Wilson LJ (1976) Synthesis and spin-state studies in solution of
γ-substituted tris (β-diketonato) iron(III) complexes and their spin-equilibrium. β-ketoimine
analogues derived from triethylenetetramine. Inorg Chem 15:2622–2630
117. Ye S, Neese F (2010) Accurate modeling of spin-state energetics in spin-crossover systems
with modern density functional theory. Inorg Chem 49:772–774
118. Conradie J, Ghosh A (2007) DFT calculations on the spin-crossover complex Fe (salen)(NO):
a quest for the best functional. J Phys Chem B 111:12621–12624
119. Li Z, Dai J, Shiota Y, Yoshizawa K, Kanegawa S, Sato O (2013) Multi-step spin crossover
accompanied by symmetry breaking in an FeIII complex: crystallographic evidence and DFT
studies. Chem Eur J 19:12948–12952
K. P. Kepp
97. Pyykkö P (2012) Relativistic effects in chemistry: more common than you thought. Annu Rev
Phys Chem 63:45–64
98. Jensen KP, Roos BO, Ryde U (2007) Performance of density functionals for first row transition
metal systems. J Chem Phys 126:14103
99. Hess BA (1986) Relativistic electronic-structure calculations employing a two-component
no-pair formalism with external-field projection operators. Phys Rev A 33:3742
100. Reiher M, Wolf A (2004) Exact decoupling of the Dirac Hamiltonian. I. General theory. J
Chem Phys 121:2037–2047
101. Moore CE (1971) Atomic energy levels. Atomic energy levels. United States Department of
Commerce & National Bureau of Standards, Washington, DC, pp 56–57
102. Sousa C, Domingo A, de Graaf C (2018) Effect of second-order spin-orbit coupling on the
interaction between spin states in spin-crossover systems. Chem Eur J 24:5146–5152
103. de Graaf C, Sousa C (2010) Study of the light-induced spin crossover process of the
[Fe II (bpy) 3 ] 2+ complex. Chem Eur J 16:4550–4556
104. Paulsen H, Trautwein AX (2004) Density functional theory calculations for spin crossover
complexes. In: Spin crossover in transition metal compounds III. Springer, pp 197–219
105. Pyykko P (1988) Relativistic effects in structural chemistry. Chem Rev 88:563–594
106. Nakamoto T, Tan Z-C, Sorai M (2001) Heat capacity of the spin crossover complex [Fe(2pic) 3 ]Cl 2 ·MeOH: a spin crossover phenomenon with weak cooperativity in the solid state.
Inorg Chem 40:3805–3809
107. Sorai M (2001) Calorimetric investigations of phase transitions occurring in molecule-based
materials in which electrons are directly involved. Bull Chem Soc Jpn 74:2223–2253
108. Addison AW, Burman S, Wahlgren CG, Rajan OA, Rowe TM, Sinn E (1987) New iron (II)
spin-crossover complexes with heterocyclic amine-derived ligands and STEPS experiments
on photogenerated metastable high-spin states. J Chem Soc Dalt Trans 2621–2630
109. Chum HL, Vanin JA, Holanda MID (1982) Tris (2-(aminomethyl) pyridine)iron(II): a new
spin-state equilibrium in solution. Inorg Chem 21:1146–1152
110. Létard J-F, Guionneau P, Rabardel L, Howard JAK, Goeta AE, Chasseau D, Kahn O (1998)
Structural, magnetic, and photomagnetic studies of a mononuclear iron (II) derivative exhibiting an exceptionally abrupt spin transition. Light-induced thermal hysteresis phenomenon.
Inorg Chem 37:4432–4441
111. Strauß B, Linert W, Gutmann V, Jameson RF (1992) Spin-crossover complexes in solution,
I. Substitutional lability of [Fe(bzimpy) 2 ](ClO 4 ) 2 . Chem Mon 123:537–546
112. Boˇ ca R, Boˇ ca M, Dlhᡠn L, Falk K, Fuess H, Haase W, Jarošˇ ciak R, Papánková B, Renz F,
Vrbová M, Werner R (2001) Strong cooperativeness in the mononuclear iron(II) derivative
exhibiting an abrupt spin transition above 400 K. Inorg Chem 40:3025–3033
113. Nakamoto T, Bhattacharjee A, Sorai M (2004) Cause for unusually large thermal hysteresis
of spin crossover in [Fe(2-pic) 3 ]Cl 2 · H2O. Bull Chem Soc Jpn 77:921–932
114. Bartel M, Absmeier A, Jameson GNL, Werner F, Kato K, Takata M, Boca R, Hasegawa
M, Mereiter K, Caneschi A (2007) Modification of spin crossover behavior through solvent
assisted formation and solvent inclusion in a triply interpenetrating three-dimensional network. Inorg Chem 46:4220–4229
115. Lemercier G, Bousseksou A, Verelst M, Varret F, Tuchagues JP (1995) Dynamic spincrossover in [FeII(TRIM) 2 ]Cl 2 investigated by Mössbauer spectroscopy and magnetic measurements. J Magn Magn Mater 150:227–230
116. Dose EV, Murphy KMM, Wilson LJ (1976) Synthesis and spin-state studies in solution of
γ-substituted tris (β-diketonato) iron(III) complexes and their spin-equilibrium. β-ketoimine
analogues derived from triethylenetetramine. Inorg Chem 15:2622–2630
117. Ye S, Neese F (2010) Accurate modeling of spin-state energetics in spin-crossover systems
with modern density functional theory. Inorg Chem 49:772–774
118. Conradie J, Ghosh A (2007) DFT calculations on the spin-crossover complex Fe (salen)(NO):
a quest for the best functional. J Phys Chem B 111:12621–12624
119. Li Z, Dai J, Shiota Y, Yoshizawa K, Kanegawa S, Sato O (2013) Multi-step spin crossover
accompanied by symmetry breaking in an FeIII complex: crystallographic evidence and DFT
studies. Chem Eur J 19:12948–12952