18. Singha A, Das PK, Dey A (2019) Resonance Raman spectroscopy and density functional
theory calculations on ferrous porphyrin dioxygen adducts with different axial ligands:
correlation of ground state wave function and geometric parameters with experimental vibrational frequencies. Inorg Chem 58:10704–10715. https://doi.org/10.1021/acs.inorgchem.
9b00656
19. Rao S, Bálint Š, Cossins B, Guallar V, Petrov D (2009) Raman study of mechanically induced
oxygenation state transition of red blood cells using optical tweezers. Biophys J 96:209–216.
https://doi.org/10.1529/biophysj.108.139097
20. Wolny JA, Schünemann V, Németh Z, Vankó G (2018) Spectroscopic techniques to characterize the spin state: vibrational, optical, Mössbauer, NMR, and X-ray spectroscopy. C R Chim
21:1152–1169. https://doi.org/10.1016/j.crci.2018.10.001
21. Jennings GK, Modi A, Elenewski JE, Ritchie CM, Nguyen T, Ellis KC, Hackett JC (2014)
Spin equilibrium and O2-binding kinetics of Mycobacterium tuberculosis CYP51 with mutations in the histidine–threonine dyad. J Inorg Biochem 136:81–91. https://doi.org/10.1016/j.
jinorgbio.2014.03.017
22. Nam W (2015) Synthetic mononuclear nonheme ironÀoxygen intermediates. Acc Chem Res
48:2415–2423. https://doi.org/10.1021/acs.accounts.5b00218
23. Gamba I, Codolà Z, Lloret-Fillol J, Costas M (2017) Making and breaking of the OAO bond at
iron complexes. Coord Chem Rev 334:2–24. https://doi.org/10.1016/j.ccr.2016.11.007
24. Noh H, Cho J (2019) Synthesis, characterization and reactivity of non-heme 1st row transition
metal-superoxo intermediates. Coord Chem Rev 382:126–144. https://doi.org/10.1016/j.ccr.
2018.12.006
25. Ho RYN, Roelfes G, Feringa BL, Que Jr L (1999) Raman evidence for a weakened O-O bond
in mononuclear low-spin iron(III)-hydroperoxides. J Am Chem Soc 121:264–265. https://doi.
org/10.1021/ja982812p
26. Oloo WN, Meier KK, Wang Y, Shaik S, Münck E, Que Jr L (2014) Identification of a low-spin
acylperoxoiron(III) intermediate in bio-inspired non-heme iron-catalysed oxidations. Nat
Commun 5:3046. https://doi.org/10.1038/ncomms4046
27. Szabo A, Ostlund NS (1982) Modern quantum chemistry – introduction to advanced electronic
structure theory. Macmillan Publishing Co., New York
28. Jensen F (1998) Introduction to computational chemistry. Wiley, New York
29. Shaik S (2016) Chemistry as a game of molecular construction: the bond-click way. Wiley,
Hoboken
30. Ghosh A, Berg S (2014) Arrow pushing in inorganic chemistry. Wiley, Hoboken
31. Swart M, Güell M, Solà M (2010) Accurate description of spin states and its implications for
catalysis. In: Matta CF (ed) Quantum biochemistry: electronic structure and biological activity,
vol 2. Wiley-VCH, Weinheim, pp 551–583
32. Shaik S, Kumar D, de Visser SP, Altun A, Thiel W (2005) Theoretical perspective on the
structure and mechanism of cytochrome P450 enzymes. Chem Rev 105:2279–2328
33. Shaik S, Cohen S, Wang Y, Chen H, Kumar D, Thiel W (2010) P450 enzymes: their structure,
reactivity, and selectivity – modeled by QM/MM calculations. Chem Rev 110:949–1017
34. Rittle J, Green MT (2010) Cytochrome P450 compound I: capture, characterization, and C-H
bond activation kinetics. Science 330:933–937. https://doi.org/10.1126/science.1193478
35. 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. https://
doi.org/10.1002/anie.201600165
36. Güell M, Solà M, Swart M (2010) Spin-state splittings of iron(II) complexes with trispyrazolyl
ligands. Polyhedron 29(1):84–93. https://doi.org/10.1016/j.poly.2009.06.006
37. Arroyave A, Lennartson A, Dragulescu-Andrasi A, Pedersen KS, Piligkos S, Stoian SA, Greer
SM, Pak C, Hietsoi O, Phan H, Hill S, McKenzie CJ, Shatruk M (2016) Spin crossover in Fe
(II) complexes with N 4 S 2 coordination. Inorg Chem:5904–5913. https://doi.org/10.1021/acs.
inorgchem.6b00246
Dealing with Spin States in Computational Organometallic Catalysis
217
theory calculations on ferrous porphyrin dioxygen adducts with different axial ligands:
correlation of ground state wave function and geometric parameters with experimental vibrational frequencies. Inorg Chem 58:10704–10715. https://doi.org/10.1021/acs.inorgchem.
9b00656
19. Rao S, Bálint Š, Cossins B, Guallar V, Petrov D (2009) Raman study of mechanically induced
oxygenation state transition of red blood cells using optical tweezers. Biophys J 96:209–216.
https://doi.org/10.1529/biophysj.108.139097
20. Wolny JA, Schünemann V, Németh Z, Vankó G (2018) Spectroscopic techniques to characterize the spin state: vibrational, optical, Mössbauer, NMR, and X-ray spectroscopy. C R Chim
21:1152–1169. https://doi.org/10.1016/j.crci.2018.10.001
21. Jennings GK, Modi A, Elenewski JE, Ritchie CM, Nguyen T, Ellis KC, Hackett JC (2014)
Spin equilibrium and O2-binding kinetics of Mycobacterium tuberculosis CYP51 with mutations in the histidine–threonine dyad. J Inorg Biochem 136:81–91. https://doi.org/10.1016/j.
jinorgbio.2014.03.017
22. Nam W (2015) Synthetic mononuclear nonheme ironÀoxygen intermediates. Acc Chem Res
48:2415–2423. https://doi.org/10.1021/acs.accounts.5b00218
23. Gamba I, Codolà Z, Lloret-Fillol J, Costas M (2017) Making and breaking of the OAO bond at
iron complexes. Coord Chem Rev 334:2–24. https://doi.org/10.1016/j.ccr.2016.11.007
24. Noh H, Cho J (2019) Synthesis, characterization and reactivity of non-heme 1st row transition
metal-superoxo intermediates. Coord Chem Rev 382:126–144. https://doi.org/10.1016/j.ccr.
2018.12.006
25. Ho RYN, Roelfes G, Feringa BL, Que Jr L (1999) Raman evidence for a weakened O-O bond
in mononuclear low-spin iron(III)-hydroperoxides. J Am Chem Soc 121:264–265. https://doi.
org/10.1021/ja982812p
26. Oloo WN, Meier KK, Wang Y, Shaik S, Münck E, Que Jr L (2014) Identification of a low-spin
acylperoxoiron(III) intermediate in bio-inspired non-heme iron-catalysed oxidations. Nat
Commun 5:3046. https://doi.org/10.1038/ncomms4046
27. Szabo A, Ostlund NS (1982) Modern quantum chemistry – introduction to advanced electronic
structure theory. Macmillan Publishing Co., New York
28. Jensen F (1998) Introduction to computational chemistry. Wiley, New York
29. Shaik S (2016) Chemistry as a game of molecular construction: the bond-click way. Wiley,
Hoboken
30. Ghosh A, Berg S (2014) Arrow pushing in inorganic chemistry. Wiley, Hoboken
31. Swart M, Güell M, Solà M (2010) Accurate description of spin states and its implications for
catalysis. In: Matta CF (ed) Quantum biochemistry: electronic structure and biological activity,
vol 2. Wiley-VCH, Weinheim, pp 551–583
32. Shaik S, Kumar D, de Visser SP, Altun A, Thiel W (2005) Theoretical perspective on the
structure and mechanism of cytochrome P450 enzymes. Chem Rev 105:2279–2328
33. Shaik S, Cohen S, Wang Y, Chen H, Kumar D, Thiel W (2010) P450 enzymes: their structure,
reactivity, and selectivity – modeled by QM/MM calculations. Chem Rev 110:949–1017
34. Rittle J, Green MT (2010) Cytochrome P450 compound I: capture, characterization, and C-H
bond activation kinetics. Science 330:933–937. https://doi.org/10.1126/science.1193478
35. 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. https://
doi.org/10.1002/anie.201600165
36. Güell M, Solà M, Swart M (2010) Spin-state splittings of iron(II) complexes with trispyrazolyl
ligands. Polyhedron 29(1):84–93. https://doi.org/10.1016/j.poly.2009.06.006
37. Arroyave A, Lennartson A, Dragulescu-Andrasi A, Pedersen KS, Piligkos S, Stoian SA, Greer
SM, Pak C, Hietsoi O, Phan H, Hill S, McKenzie CJ, Shatruk M (2016) Spin crossover in Fe
(II) complexes with N 4 S 2 coordination. Inorg Chem:5904–5913. https://doi.org/10.1021/acs.
inorgchem.6b00246
Dealing with Spin States in Computational Organometallic Catalysis
217