Anisotropic Magnetic Spin Interactions of Transition Metal …
63
55. Patchkovskii S, Ziegler T (2001) Calculation of the EPR g-tensors of high-spin radicals with
density functional theory. J Phys Chem A 105:5490–5497
56. Neyman KM, Ganyushin DI, Matveev AV, Nasluzov VA (2002) Calculation of electronic
g-tensors using a relativistic density functional Douglas-Kroll method. J Phys Chem A
106:5022–5030
57. Tatchen J, Kleinschmidt M, Marian CM (2009) Calculating electron paramagnetic resonance
g-matrices for triplet state molecules from multi-reference spin–orbit configuration interaction
wave functions. J Chem Phys 130:154106
58. Vancoillie S, Malmqvist P-Å, Pierloot K (2007) Calculation of EPR g tensors for transitionmetal complexes based on multi-configurational perturbation Theory (CASPT2). Chem Phys
Chem 8:1803–1815
59. Neese F (2007) Analytic derivative calculation of electronic g-tensors based on multi-reference
configuration interaction wave functions. Mol Phys 105:2507–2514
60. Gauss J, Kállay M, Neese F (2009) Calculation of electronic g-tensors using coupled cluster
theory. J Phys Chem A 113:11541–11549
61. Sayfutyarova ER, Chan GKL (2018) Electron paramagnetic resonance g-tensors from state
interaction spin–orbit coupling density matrix renormalization group. J Chem Phys 148
62. Schreckenbach G, Ziegler T (1998) Density functional calculations of NMR chemical shifts
and ESR g-tensors. Theor Chem Acc 99:71–82
63. Patchkovskii S, Ziegler T (1999) Prediction of electron paramagnetic resonance g-tensors of
transition metal complexes using density functional theory: first applications to some axial
d(1)MEX(4) systems. J Chem Phys 111:5730–5740
64. van Lenthe E, van der Avoird A, Wormer PES (1998) Density functional calculations of molecular hyperfine interactions in the zero order regular approximation for relativistic effects. J Chem
Phys 108:4783–4796
65. Hess BA, Marian CM, Wahlgren U, Gropen O (1996) A mean-field spin–orbit method applicable to correlated wavefunctions. Chem Phys Lett 251:365–371
66. Neese F (2005) Efficient and accurate approximations to the molecular spin–orbit coupling
operator and their use in molecular g-tensor calculations. J Chem Phys 122
67. Rauchfuss TB (2004) Synthesis of transition metal dithiolenes. In: Stiefel EI (ed) Progress in
inorganic chemistry: synthesis, properties, and applications, pp 1–54
68. Harrop TC, Mascharak PK (2006) Model complexes of Ni-containing enzymes. Wiley, KGaA,
pp 309–329
69. Schilter D, Camara JM, Huynh MT, Hammes-Schiffer S, Rauchfuss TB (2016) Hydrogenase
enzymes and their synthetic models: the role of metal hydrides. Chem Rev 116:8693–8749
70. Maki AH, Davison A, Edelstein N, Holm RH (1964) Electron paramagnetic resonance
studies of electronic structures of Bis(maleonitriledithiolato) copper(II)-nickel(III)-cobalt(II)rhodium(II)-complexes. J Am Chem Soc 86:4580–4458X
71. Stein M, van Lenthe E, Baerends EJ, Lubitz W (2001) g- and a-tensor calculations in the zeroorder approximation for relativistic effects of Ni complexes Ni(mnt)(2)(-) and Ni(CO)(3)H as
model complexes for the active center of NiFe -hydrogenase. J Phys Chem A 105:416–425
72. Huyett JE, Choudhury SB, Eichhorn DM, Bryngelson PA, Maroney MJ, Hoffman BM (1998)
Pulsed ENDOR and ESEEM Study of [Bis(maleonitriledithiolato)nickel]: an investigation into
the ligand electronic structure. Inorg Chem 37:1361–1367
73. Singh SK, Atanasov M, Neese F (2018) Challenges in multireference perturbation theory for
the calculations of the g-tensor of first-row transition-metal complexes. J Chem Theory Comput
14:4662–4677
74. Cosper MM, Neese F, Astashkin AV, Carducci MD, Raitsimring AM, Enemark JH (2005)
Determination of the g-tensors and their orientations for cis, trans-(L-N2S2)MoVOX (X Cl,
SCH2Ph) by single-crystal epr spectroscopy and molecular orbital calculations. Inorg Chem
44:1290–1301
75. Fritscher J, Hrobárik P, Kaupp M (2007) Computational studies of electron paramagnetic
resonance parameters for paramagnetic molybdenum complexes. 1. Method validation on small
and medium-sized systems. J Phys Chem B 111:4616–4629
63
55. Patchkovskii S, Ziegler T (2001) Calculation of the EPR g-tensors of high-spin radicals with
density functional theory. J Phys Chem A 105:5490–5497
56. Neyman KM, Ganyushin DI, Matveev AV, Nasluzov VA (2002) Calculation of electronic
g-tensors using a relativistic density functional Douglas-Kroll method. J Phys Chem A
106:5022–5030
57. Tatchen J, Kleinschmidt M, Marian CM (2009) Calculating electron paramagnetic resonance
g-matrices for triplet state molecules from multi-reference spin–orbit configuration interaction
wave functions. J Chem Phys 130:154106
58. Vancoillie S, Malmqvist P-Å, Pierloot K (2007) Calculation of EPR g tensors for transitionmetal complexes based on multi-configurational perturbation Theory (CASPT2). Chem Phys
Chem 8:1803–1815
59. Neese F (2007) Analytic derivative calculation of electronic g-tensors based on multi-reference
configuration interaction wave functions. Mol Phys 105:2507–2514
60. Gauss J, Kállay M, Neese F (2009) Calculation of electronic g-tensors using coupled cluster
theory. J Phys Chem A 113:11541–11549
61. Sayfutyarova ER, Chan GKL (2018) Electron paramagnetic resonance g-tensors from state
interaction spin–orbit coupling density matrix renormalization group. J Chem Phys 148
62. Schreckenbach G, Ziegler T (1998) Density functional calculations of NMR chemical shifts
and ESR g-tensors. Theor Chem Acc 99:71–82
63. Patchkovskii S, Ziegler T (1999) Prediction of electron paramagnetic resonance g-tensors of
transition metal complexes using density functional theory: first applications to some axial
d(1)MEX(4) systems. J Chem Phys 111:5730–5740
64. van Lenthe E, van der Avoird A, Wormer PES (1998) Density functional calculations of molecular hyperfine interactions in the zero order regular approximation for relativistic effects. J Chem
Phys 108:4783–4796
65. Hess BA, Marian CM, Wahlgren U, Gropen O (1996) A mean-field spin–orbit method applicable to correlated wavefunctions. Chem Phys Lett 251:365–371
66. Neese F (2005) Efficient and accurate approximations to the molecular spin–orbit coupling
operator and their use in molecular g-tensor calculations. J Chem Phys 122
67. Rauchfuss TB (2004) Synthesis of transition metal dithiolenes. In: Stiefel EI (ed) Progress in
inorganic chemistry: synthesis, properties, and applications, pp 1–54
68. Harrop TC, Mascharak PK (2006) Model complexes of Ni-containing enzymes. Wiley, KGaA,
pp 309–329
69. Schilter D, Camara JM, Huynh MT, Hammes-Schiffer S, Rauchfuss TB (2016) Hydrogenase
enzymes and their synthetic models: the role of metal hydrides. Chem Rev 116:8693–8749
70. Maki AH, Davison A, Edelstein N, Holm RH (1964) Electron paramagnetic resonance
studies of electronic structures of Bis(maleonitriledithiolato) copper(II)-nickel(III)-cobalt(II)rhodium(II)-complexes. J Am Chem Soc 86:4580–4458X
71. Stein M, van Lenthe E, Baerends EJ, Lubitz W (2001) g- and a-tensor calculations in the zeroorder approximation for relativistic effects of Ni complexes Ni(mnt)(2)(-) and Ni(CO)(3)H as
model complexes for the active center of NiFe -hydrogenase. J Phys Chem A 105:416–425
72. Huyett JE, Choudhury SB, Eichhorn DM, Bryngelson PA, Maroney MJ, Hoffman BM (1998)
Pulsed ENDOR and ESEEM Study of [Bis(maleonitriledithiolato)nickel]: an investigation into
the ligand electronic structure. Inorg Chem 37:1361–1367
73. Singh SK, Atanasov M, Neese F (2018) Challenges in multireference perturbation theory for
the calculations of the g-tensor of first-row transition-metal complexes. J Chem Theory Comput
14:4662–4677
74. Cosper MM, Neese F, Astashkin AV, Carducci MD, Raitsimring AM, Enemark JH (2005)
Determination of the g-tensors and their orientations for cis, trans-(L-N2S2)MoVOX (X Cl,
SCH2Ph) by single-crystal epr spectroscopy and molecular orbital calculations. Inorg Chem
44:1290–1301
75. Fritscher J, Hrobárik P, Kaupp M (2007) Computational studies of electron paramagnetic
resonance parameters for paramagnetic molybdenum complexes. 1. Method validation on small
and medium-sized systems. J Phys Chem B 111:4616–4629