Computational Versus Experimental Spectroscopy …
181
34. Cho J et al (2011) Structure and reactivity of a mononuclear non-haem iron(III)–peroxo complex. Nature 478:502–505
35. Swart M, Gruden M (2016) Spinning around in transition-metal chemistry. Acc Chem Res
49:2690–2697. https://doi.org/10.1021/acs.accounts.6b00271
36. Zhou A, Kleespies ST, Van Heuvelen KM, Que Jr L (2015) Characterization of a heterobimetallic nonheme Fe(III)–O–Cr(III) species formed by O 2 activation. Chem Commun
51:14326–14329. https://doi.org/10.1039/c5cc05931c
37. Prakash J, Rohde GT, Meier KK, Münck E, Que Jr L (2015) Upside down! Crystallographic and spectroscopic characterization of an [Fe IV (O syn )(TMC)] 2+ complex. Inorg Chem
54:11055–11057. https://doi.org/10.1021/acs.inorgchem.5b02011
38. Ray K, England J, Fiedler AT, Martinho M, Münck E, Que Jr L (2008) An inverted and more
oxidizing isomer of [Fe(IV)(O)(tmc)(NCCH3)] 2+ . Angew Chem Int Ed 47:8068–8071. https://
doi.org/10.1002/anie.200802219
39. Zhou A et al (2017) The two faces of tetramethylcyclam in iron chemistry: distinct Fe−O−M
complexes derived from [Fe IV (O anti/syn )(TMC)] 2+ isomers. Inorg Chem 56:518–527. https://
doi.org/10.1021/acs.inorgchem.6b02417
40. Padamati SK et al (2017) Transient formation and reactivity of a high-valent nickel(IV) oxido
complex. J Am Chem Soc 139:8718–8724. https://doi.org/10.1021/jacs.7b04158
41. Wieghardt K et al (1988) Synthesis, crystal structures, reactivity, and magnetochemistry of
a series of binuclear complexes of manganese(II), -(III), and -(IV) of biological relevance.
The crystal structure of [L Mn IV (m-O) 3 Mn IV L ](PF 6 ) 2 ·H 2 O containing an unprecedented
short Mn···Mn distance of 2.296 Å. J Am Chem Soc 110:7398–7411. https://doi.org/10.1021/
ja00230a021
42. Neubold P, Della Vedova BSPC, Wieghardt K, Nuber B, Weiss J (1990) Novel cofacial bioctahedral complexes of ruthenium: syntheses and properties of the mixed-valence species
[LRu2.5(.mu.-X)3Ru2.5L]2 + (X Cl, Br, I, OH). Crystal structures of [LRu2.5(.mu.OH)3Ru2.5L](PF6)2.cntdot.H2O and [LRuIV(.mu.-O)3RuIVL](PF6)2.cntdot.H2O (L
1,4,7-trimethyl-1,4,7-triazacyclononane). Inorg Chem 29:3353–3363. https://doi.org/10.1021/
ic00343a020
43. Rohde J-U et al. (2004) Structural insights into nonheme alkylperoxoiron(III) and oxoiron(IV)
intermediates by X-ray absorption spectroscopy. J Am Chem Soc 126:16750–16761. https://
doi.org/10.1021/ja047667w
44. Pirovano P, Farquhar E, Swart M, Fitzpatrick AJ, Morgan GG, McDonald AR (2015) Characterization and reactivity of a terminal nickel(III)-oxygen adduct. Chem Eur J 21:3785–3790.
https://doi.org/10.1002/chem.201406485
45. Pirovano P, Farquhar ER, Swart M, McDonald AR (2016) Tuning the reactivity of terminal nickel(III)–oxygen adducts for C–H bond activation. J Am Chem Soc 138:14362–14370.
https://doi.org/10.1021/jacs.6b08406
46. Gatteschi D, Sessoli R, Villain J (2006) Molecular nanomagnets. Oxford University Press,
New-York
47. Mannini M et al (2009) Magnetic memory of a single-molecule quantum magnet wired to a
gold surface. Nat Mater 8:194–197. https://doi.org/10.1038/nmat2374
48. Bogani L, Wernsdorfer W (2008) Molecular spintronics using single-molecule magnets. Nat
Mater 7:179–186. https://doi.org/10.1038/nmat2133
49. Craig GA, Murrie M (2015) 3d single-ion magnets. Chem Soc Rev 44:2135–2142. https://doi.
org/10.1039/c4cs00439f
50. Frost JM, Harriman KLM, Murugesu M (2016) The rise of 3-d single-ion magnets in molecular
magnetism: towards materials from molecules? Chem Sci 7:2470–2491. https://doi.org/10.
1039/c5sc03224e
51. Waldmann O (2007) A criterion for the anisotropy barrier in single-molecule magnets. Inorg
Chem 46:10035–10037. https://doi.org/10.1021/ic701365t
52. Neese F, Pantazis DA (2011) What is not required to make a single molecule magnet. Faraday
Discuss 148:229–238. https://doi.org/10.1039/C005256F
181
34. Cho J et al (2011) Structure and reactivity of a mononuclear non-haem iron(III)–peroxo complex. Nature 478:502–505
35. Swart M, Gruden M (2016) Spinning around in transition-metal chemistry. Acc Chem Res
49:2690–2697. https://doi.org/10.1021/acs.accounts.6b00271
36. Zhou A, Kleespies ST, Van Heuvelen KM, Que Jr L (2015) Characterization of a heterobimetallic nonheme Fe(III)–O–Cr(III) species formed by O 2 activation. Chem Commun
51:14326–14329. https://doi.org/10.1039/c5cc05931c
37. Prakash J, Rohde GT, Meier KK, Münck E, Que Jr L (2015) Upside down! Crystallographic and spectroscopic characterization of an [Fe IV (O syn )(TMC)] 2+ complex. Inorg Chem
54:11055–11057. https://doi.org/10.1021/acs.inorgchem.5b02011
38. Ray K, England J, Fiedler AT, Martinho M, Münck E, Que Jr L (2008) An inverted and more
oxidizing isomer of [Fe(IV)(O)(tmc)(NCCH3)] 2+ . Angew Chem Int Ed 47:8068–8071. https://
doi.org/10.1002/anie.200802219
39. Zhou A et al (2017) The two faces of tetramethylcyclam in iron chemistry: distinct Fe−O−M
complexes derived from [Fe IV (O anti/syn )(TMC)] 2+ isomers. Inorg Chem 56:518–527. https://
doi.org/10.1021/acs.inorgchem.6b02417
40. Padamati SK et al (2017) Transient formation and reactivity of a high-valent nickel(IV) oxido
complex. J Am Chem Soc 139:8718–8724. https://doi.org/10.1021/jacs.7b04158
41. Wieghardt K et al (1988) Synthesis, crystal structures, reactivity, and magnetochemistry of
a series of binuclear complexes of manganese(II), -(III), and -(IV) of biological relevance.
The crystal structure of [L Mn IV (m-O) 3 Mn IV L ](PF 6 ) 2 ·H 2 O containing an unprecedented
short Mn···Mn distance of 2.296 Å. J Am Chem Soc 110:7398–7411. https://doi.org/10.1021/
ja00230a021
42. Neubold P, Della Vedova BSPC, Wieghardt K, Nuber B, Weiss J (1990) Novel cofacial bioctahedral complexes of ruthenium: syntheses and properties of the mixed-valence species
[LRu2.5(.mu.-X)3Ru2.5L]2 + (X Cl, Br, I, OH). Crystal structures of [LRu2.5(.mu.OH)3Ru2.5L](PF6)2.cntdot.H2O and [LRuIV(.mu.-O)3RuIVL](PF6)2.cntdot.H2O (L
1,4,7-trimethyl-1,4,7-triazacyclononane). Inorg Chem 29:3353–3363. https://doi.org/10.1021/
ic00343a020
43. Rohde J-U et al. (2004) Structural insights into nonheme alkylperoxoiron(III) and oxoiron(IV)
intermediates by X-ray absorption spectroscopy. J Am Chem Soc 126:16750–16761. https://
doi.org/10.1021/ja047667w
44. Pirovano P, Farquhar E, Swart M, Fitzpatrick AJ, Morgan GG, McDonald AR (2015) Characterization and reactivity of a terminal nickel(III)-oxygen adduct. Chem Eur J 21:3785–3790.
https://doi.org/10.1002/chem.201406485
45. Pirovano P, Farquhar ER, Swart M, McDonald AR (2016) Tuning the reactivity of terminal nickel(III)–oxygen adducts for C–H bond activation. J Am Chem Soc 138:14362–14370.
https://doi.org/10.1021/jacs.6b08406
46. Gatteschi D, Sessoli R, Villain J (2006) Molecular nanomagnets. Oxford University Press,
New-York
47. Mannini M et al (2009) Magnetic memory of a single-molecule quantum magnet wired to a
gold surface. Nat Mater 8:194–197. https://doi.org/10.1038/nmat2374
48. Bogani L, Wernsdorfer W (2008) Molecular spintronics using single-molecule magnets. Nat
Mater 7:179–186. https://doi.org/10.1038/nmat2133
49. Craig GA, Murrie M (2015) 3d single-ion magnets. Chem Soc Rev 44:2135–2142. https://doi.
org/10.1039/c4cs00439f
50. Frost JM, Harriman KLM, Murugesu M (2016) The rise of 3-d single-ion magnets in molecular
magnetism: towards materials from molecules? Chem Sci 7:2470–2491. https://doi.org/10.
1039/c5sc03224e
51. Waldmann O (2007) A criterion for the anisotropy barrier in single-molecule magnets. Inorg
Chem 46:10035–10037. https://doi.org/10.1021/ic701365t
52. Neese F, Pantazis DA (2011) What is not required to make a single molecule magnet. Faraday
Discuss 148:229–238. https://doi.org/10.1039/C005256F