The Electronic Determinants of Spin Crossover Described …
27
28. Kepp KP (2013) Consistent descriptions of metal–ligand bonds and spin-crossover in inorganic chemistry. Coord Chem Rev 257:196–209
29. Toftlund H (2001) Spin equilibrium in solutions. Chem Mon 132:1269–1277
30. Paulsen H, Schünemann V, Wolny JA (2013) Progress in electronic structure calculations on
spin-crossover complexes. Eur J Inorg Chem 2013:628–641
31. Saito Y, Takemoto J, Hutchinson B, Nakamoto K (1972) Infrared studies of coordination
compounds containing low-oxidation-state metals. I. Tris (2,2 -bipyridine) and tris (1,10phenanthroline) complexes. Inorg Chem 11:2003–2011
32. Sorai M, Seki S (1974) Phonon coupled cooperative low-spin 1 A 1 high-spin 5 T 2 transition in
[Fe(phen) 2 (NCS) 2 ] and [Fe(phen) 2 (NCSe) 2 ] crystals. J Phys Chem Solids 35:555–570
33. Kershaw Cook LJ, Kulmaczewski R, Mohammed R, Dudley S, Barrett SA, Little MA, Deeth
RJ, Halcrow MA (2016) A unified treatment of the relationship between ligand substituents
and spin state in a family of iron (II) complexes. Angew Chem Int Ed 55:4327–4331
34. Paulsen H, Duelund L, Winkler H, Toftlund H, Trautwein AX (2001) Free energy of spincrossover complexes calculated with density functional methods. Inorg Chem 40:2201–2203
35. Kulshreshtha SK, Sasikala R, König E (1986) Calorimetric investigations of the low-spin
( 1 A 1 ) high-spin ( 5 T 2 ) transition in solid dithiocyanatobis(2,2 -BI-2-thiazoline iron(III).
Chem Phys Lett 123:215–217
36. Kepp KP (2016) Theoretical study of spin crossover in 30 iron complexes. Inorg Chem
55:2717–2727
37. Homma Y, Ishida T (2018) A new S 0 S 2 “Spin-crossover” scenario found in a Nickel
(II) Bis (nitroxide) system. Chem Mater 30:1835–1838
38. Shimura Y, Tsuchida R (1956) Absorption spectra of Co(III) complexes. II. Redetermination
of the spectrochemical series. Bull Chem Soc Jpn 29:311–316
39. Jørgensen CK (1959) Electron transfer spectra of hexahalide complexes. Mol Phys 2:309–332
40. Baker WA Jr, Bobonich HM (1964) Magnetic properties of some high-spin complexes of iron
(II). Inorg Chem 3:1184–1188
41. König E, Madeja K (1966) Unusual magnetic behaviour of some iron (II)–bis-(1, 10phenanthroline) complexes. Chem Commun 61–62
42. Koenig E, Madeja K (1967) 5 T 2 - 1 A 1 Equilibriums in some iron (II)-bis (1, 10-phenanthroline)
complexes. Inorg Chem 6:48–55
43. König E, Madeja K (1967) Infra-red spectra at the 5 T 2 - 1 A 1 cross-over in iron (II) complexes.
Spectrochim Acta Part A Mol Spectrosc 23:45–54
44. Stoufer RC, Busch DH, Hadley WB (1961) Unusual magnetic properties of some sixcoordinate cobalt(II) complexes—electronic isomers. J Am Chem Soc 83:3732–3734
45. Pauling L (1932) The nature of the chemical bond. III. The transition from one extreme bond
type to another. J Am Chem Soc 54:988–1003
46. Tsuchida R (1938) Absorption spectra of co-ordination compounds. I. Bull Chem Soc Jpn
13:388–400
47. Fajans K (1923) Struktur und Deformation der Elektronenhüllen in ihrer Bedeutung für die
chemischen und optischen Eigenschaften anorganischer Verbindungen. Naturwissenschaften
11:165–172
48. König E (1968) Some aspects of the chemistry of bis (2,2 -dipyridyl) and bis (1,10phenanthroline) complexes of iron (II). Coord Chem Rev 3:471–495
49. Houghton BJ, Deeth RJ (2014) Spin-state energetics of FeII complexes-the continuing voyage
through the density functional minefield. Eur J Inorg Chem 2014:4573–4580
50. Deeth RJ, Anastasi AE, Wilcockson MJ (2010) An in silico design tool for Fe(II) spin crossover
and light-induced excited spin state-trapped complexes. J Am Chem Soc 132:6876–6877
51. Deeth RJ, Halcrow MA, Kershaw Cook LJ, Raithby PR (2018) Ab initio ligand field molecular
mechanics and the nature of metal-ligand π-bonding in Fe(II) 2,6-di(pyrazol-1-yl)pyridine
spin crossover complexes. Chem Eur J 24:5204–5212
52. Mortensen SR, Kepp KP (2015) Spin propensities of octahedral complexes from density
functional theory. J Phys Chem A 119:4041–4050
27
28. Kepp KP (2013) Consistent descriptions of metal–ligand bonds and spin-crossover in inorganic chemistry. Coord Chem Rev 257:196–209
29. Toftlund H (2001) Spin equilibrium in solutions. Chem Mon 132:1269–1277
30. Paulsen H, Schünemann V, Wolny JA (2013) Progress in electronic structure calculations on
spin-crossover complexes. Eur J Inorg Chem 2013:628–641
31. Saito Y, Takemoto J, Hutchinson B, Nakamoto K (1972) Infrared studies of coordination
compounds containing low-oxidation-state metals. I. Tris (2,2 -bipyridine) and tris (1,10phenanthroline) complexes. Inorg Chem 11:2003–2011
32. Sorai M, Seki S (1974) Phonon coupled cooperative low-spin 1 A 1 high-spin 5 T 2 transition in
[Fe(phen) 2 (NCS) 2 ] and [Fe(phen) 2 (NCSe) 2 ] crystals. J Phys Chem Solids 35:555–570
33. Kershaw Cook LJ, Kulmaczewski R, Mohammed R, Dudley S, Barrett SA, Little MA, Deeth
RJ, Halcrow MA (2016) A unified treatment of the relationship between ligand substituents
and spin state in a family of iron (II) complexes. Angew Chem Int Ed 55:4327–4331
34. Paulsen H, Duelund L, Winkler H, Toftlund H, Trautwein AX (2001) Free energy of spincrossover complexes calculated with density functional methods. Inorg Chem 40:2201–2203
35. Kulshreshtha SK, Sasikala R, König E (1986) Calorimetric investigations of the low-spin
( 1 A 1 ) high-spin ( 5 T 2 ) transition in solid dithiocyanatobis(2,2 -BI-2-thiazoline iron(III).
Chem Phys Lett 123:215–217
36. Kepp KP (2016) Theoretical study of spin crossover in 30 iron complexes. Inorg Chem
55:2717–2727
37. Homma Y, Ishida T (2018) A new S 0 S 2 “Spin-crossover” scenario found in a Nickel
(II) Bis (nitroxide) system. Chem Mater 30:1835–1838
38. Shimura Y, Tsuchida R (1956) Absorption spectra of Co(III) complexes. II. Redetermination
of the spectrochemical series. Bull Chem Soc Jpn 29:311–316
39. Jørgensen CK (1959) Electron transfer spectra of hexahalide complexes. Mol Phys 2:309–332
40. Baker WA Jr, Bobonich HM (1964) Magnetic properties of some high-spin complexes of iron
(II). Inorg Chem 3:1184–1188
41. König E, Madeja K (1966) Unusual magnetic behaviour of some iron (II)–bis-(1, 10phenanthroline) complexes. Chem Commun 61–62
42. Koenig E, Madeja K (1967) 5 T 2 - 1 A 1 Equilibriums in some iron (II)-bis (1, 10-phenanthroline)
complexes. Inorg Chem 6:48–55
43. König E, Madeja K (1967) Infra-red spectra at the 5 T 2 - 1 A 1 cross-over in iron (II) complexes.
Spectrochim Acta Part A Mol Spectrosc 23:45–54
44. Stoufer RC, Busch DH, Hadley WB (1961) Unusual magnetic properties of some sixcoordinate cobalt(II) complexes—electronic isomers. J Am Chem Soc 83:3732–3734
45. Pauling L (1932) The nature of the chemical bond. III. The transition from one extreme bond
type to another. J Am Chem Soc 54:988–1003
46. Tsuchida R (1938) Absorption spectra of co-ordination compounds. I. Bull Chem Soc Jpn
13:388–400
47. Fajans K (1923) Struktur und Deformation der Elektronenhüllen in ihrer Bedeutung für die
chemischen und optischen Eigenschaften anorganischer Verbindungen. Naturwissenschaften
11:165–172
48. König E (1968) Some aspects of the chemistry of bis (2,2 -dipyridyl) and bis (1,10phenanthroline) complexes of iron (II). Coord Chem Rev 3:471–495
49. Houghton BJ, Deeth RJ (2014) Spin-state energetics of FeII complexes-the continuing voyage
through the density functional minefield. Eur J Inorg Chem 2014:4573–4580
50. Deeth RJ, Anastasi AE, Wilcockson MJ (2010) An in silico design tool for Fe(II) spin crossover
and light-induced excited spin state-trapped complexes. J Am Chem Soc 132:6876–6877
51. Deeth RJ, Halcrow MA, Kershaw Cook LJ, Raithby PR (2018) Ab initio ligand field molecular
mechanics and the nature of metal-ligand π-bonding in Fe(II) 2,6-di(pyrazol-1-yl)pyridine
spin crossover complexes. Chem Eur J 24:5204–5212
52. Mortensen SR, Kepp KP (2015) Spin propensities of octahedral complexes from density
functional theory. J Phys Chem A 119:4041–4050