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Nearly identical results were obtained using the ADF and ORCA software packages, thus justifying our approach to list MO energies and compositions obtained from ADF calculations and to show isosurface plots (Figures 6 and 7) generated from ORCA output.
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Godbout, N.; Salahub, D. R.; Andzelm, J.; Wimmer, E. Can. J. Chem. 1992, 70, 560.
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Godbout, N.1
Salahub, D.R.2
Andzelm, J.3
Wimmer, E.4
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70
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-
0031251820
-
-
(b) Bergman, D. L.; Laaksonen, L.; Laaksonen, A. J. Mol. Graphics Modell. 1997, 15, 301.
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, vol.15
, pp. 301
-
-
Bergman, D.L.1
Laaksonen, L.2
Laaksonen, A.3
-
71
-
-
2242481493
-
-
note
-
4 as an external standard, in the present work the 784 cm-1 peak of toluene has been used as an internal standard, giving more accurate results.
-
-
-
-
72
-
-
2242446581
-
-
See ref 26 and references therein
-
See ref 26 and references therein.
-
-
-
-
75
-
-
0000514654
-
-
Volman, D. H., Hammond. G. S.. Neckers, D. C., Eds.; John Wiley: New York
-
(b) Zink, J. I.; Kim Shin, K.-S. In Advances in Photochemistry; Volman, D. H., Hammond. G. S.. Neckers, D. C., Eds.; John Wiley: New York, 1991; Vol. 16, p 119.
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(1991)
Advances in Photochemistry
, vol.16
, pp. 119
-
-
Zink, J.I.1
Kim Shin, K.-S.2
-
77
-
-
0001680832
-
-
Que, L., Jr., Ed.; University Science Books: Sausalito, CA
-
Johnson, M. In Physical Methods in Bioinorganic Chemistry; Que, L., Jr., Ed.; University Science Books: Sausalito, CA, 2000; pp 233-285.
-
(2000)
Physical Methods in Bioinorganic Chemistry
, pp. 233-285
-
-
Johnson, M.1
-
79
-
-
2242423974
-
-
note
-
3+.
-
-
-
-
80
-
-
2242457144
-
-
note
-
3+ centers.
-
-
-
-
81
-
-
2242425760
-
-
note
-
The structure obtained for the corresponding BS state is nearly identical; key interatomic distances read: Ni-0, 1.82/1.85 Å; Ni-S. 2.33 Å, 2.77 Å; and O⋯O, 2.41 Å.
-
-
-
-
82
-
-
2242428404
-
-
note
-
The rms out-of-plane deviation is 0.003 Å.
-
-
-
-
83
-
-
2242450091
-
-
note
-
Ni-O. 1.82/1.83 Å, Ni-S 2.35 Å, Ni⋯Ni, 2.77 Å; and O⋯O, 2.38 Å.
-
-
-
-
84
-
-
0000681284
-
-
Baldwin, M. J.; Root, D. E.; Pate, J. E.; Fujisawa, K.; Kitajima, N.; Solomon, E. I. J. Am. Chem. Soc. 1992, 114, 10421.
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(1992)
J. Am. Chem. Soc.
, vol.114
, pp. 10421
-
-
Baldwin, M.J.1
Root, D.E.2
Pate, J.E.3
Fujisawa, K.4
Kitajima, N.5
Solomon, E.I.6
-
85
-
-
2242480557
-
-
note
-
s = 0) dimer spin ground states. As the differences were insignificant, we report here the results of the single-point calculation on the HS geometry, as this calculation yields exact mirror images of the MOs localized on the two halves of the molecule.
-
-
-
-
86
-
-
2242450940
-
-
note
-
xy).
-
-
-
-
87
-
-
2242450092
-
-
note
-
As for the local coordinate system chosen the Ni xz and yz orbitals are strongly mixed in 1, the designations Ni1(xz), α; Ni1(xz), β; Ni1(yz), α; Ni1- (yz), β; Ni2(xz), α; Ni2(xz), β; Ni2(yz), α; and Ni2(yz), β are used solely for labeling purposes.
-
-
-
-
89
-
-
2242449238
-
-
note
-
Note that the HS state is not actually populated at 200 K.
-
-
-
-
92
-
-
2242448370
-
-
note
-
y, orbitals are involved in σ bonding interactions with Ni d orbitals and are therefore strongly stabilized such that corre- sponding excitations lie outside the experimentally accessible range.
-
-
-
-
93
-
-
2242493042
-
-
note
-
g, spin-up MOs are occupied,. their spin-down counterparts are empty in the HS state and therefore can serve as acceptor MOs. The orbital compositions of the spin-up and spin-down MOs are very similar.
-
-
-
-
94
-
-
2242434819
-
-
note
-
The bandwidth of band E in absorption is twice as large as that of band C, suggesting that band E is actually composed of multiple components.
-
-
-
-
95
-
-
0001912736
-
-
Spiro, T. G., Ed.; Wiley: New York
-
Myers, A. B.; Mathies, R. A. In Biological Applications of Raman Spectroscopy; Spiro, T. G., Ed.; Wiley: New York, 1987; Vol. 2, pp 1-58.
-
(1987)
Biological Applications of Raman Spectroscopy
, vol.2
, pp. 1-58
-
-
Myers, A.B.1
Mathies, R.A.2
-
96
-
-
0029997138
-
-
Cramer, C. J.; Smith, B. A.; Tolman, W. B. J. Am. Chem. Soc. 1996, 118, 11283.
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(1996)
J. Am. Chem. Soc.
, vol.118
, pp. 11283
-
-
Cramer, C.J.1
Smith, B.A.2
Tolman, W.B.3
-
98
-
-
0000273630
-
-
Liu, X.-Y.; Palacios, A. A.; Novoa, J. J.; Alvarez, S. Inorg. Chem. 1998, 37, 1202.
-
(1998)
Inorg. Chem.
, vol.37
, pp. 1202
-
-
Liu, X.-Y.1
Palacios, A.A.2
Novoa, J.J.3
Alvarez, S.4
-
99
-
-
18244411287
-
-
Lam, B. M. T.; Halfen, J. A.; Young, V. G., Jr.; Hagadom, J. R.; Holland, P. L.; Lledós, A.; Cucurull-Sánchez, L.; Novoa, J. J.; Alvarez, S.; Tolman, W. B. Inorg. Chem. 2000, 39, 4059.
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(2000)
Inorg. Chem.
, vol.39
, pp. 4059
-
-
Lam, B.M.T.1
Halfen, J.A.2
Young V.G., Jr.3
Hagadom, J.R.4
Holland, P.L.5
Lledós, A.6
Cucurull-Sánchez, L.7
Novoa, J.J.8
Alvarez, S.9
Tolman, W.B.10
-
100
-
-
2242428403
-
-
note
-
2 and 0.05 mdyn/Å, respectively, the same values used for 1.
-
-
-
-
101
-
-
2242489505
-
-
note
-
In the model the methyl groups at the pyrazolyl rings were replaced by hydrogen atoms.
-
-
-
-
102
-
-
2242420388
-
-
note
-
2 orbitals in 4, reflecting the differences in coordination geometry at the Ni sites in 1 and 4.
-
-
-
-
103
-
-
2242459891
-
-
note
-
The energetic ordering of the ligand-derived O (oxo) and S (thioether) ligand orbitals in 1 is based on the experimental observation that the O (oxo) → Ni CT transition is considerably lower in energy than the S (thioether) → Ni CT transitions (Figure 4).
-
-
-
-
104
-
-
2242433903
-
-
note
-
The b and asterisk symbols indicate the bonding and antibonding character of the corresponding bonds.
-
-
-
-
106
-
-
2242459892
-
-
note
-
2+), dimers: Cu-0 = 1.92 Ä, O-O = 1.41 Å, and Cu⋯Cu = 3.56 Å. See ref 25.
-
-
-
-
107
-
-
2242468814
-
-
note
-
2-derived MOs in side-on peroxo dimers.
-
-
-
-
108
-
-
2242427487
-
-
note
-
2 dimers with similar ligands is most probably fortuitous.
-
-
-
-
109
-
-
0001681509
-
-
Kitajima, N.; Fujisawa, K.; Fujimoto, C.; Moro-oka, Y.; Hashimoto, S.; Kitagawa, T.; Toriumi, K.; Tatsumi, K.; Nakamura, A. J. Am. Chem. Soc. 1992, 114, 1277.
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(1992)
J. Am. Chem. Soc.
, vol.114
, pp. 1277
-
-
Kitajima, N.1
Fujisawa, K.2
Fujimoto, C.3
Moro-oka, Y.4
Hashimoto, S.5
Kitagawa, T.6
Toriumi, K.7
Tatsumi, K.8
Nakamura, A.9
-
110
-
-
0033577007
-
-
Pidcock, E.; Obias, H. V.; Abe, M. Liang, H.-C.; Karlin, K. D.; Solomon, E. I. J. Am. Chem. Soc. 1999, 121, 1299.
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(1999)
J. Am. Chem. Soc.
, vol.121
, pp. 1299
-
-
Pidcock, E.1
Obias, H.V.2
Abe, M.3
Liang, H.-C.4
Karlin, K.D.5
Solomon, E.I.6
-
111
-
-
2242465223
-
-
note
-
tBu) ligands were substituted by methyl groups.
-
-
-
-
112
-
-
2242470665
-
-
note
-
As the difference in total energies of the side-on peroxo and bis-μ -oxo isomers is much larger than the exchange splitting, possible complications associated with determining the relative weights of the spin singlet and triplet contributions to the BS state can be ignored.
-
-
-
-
113
-
-
2242424880
-
-
note
-
The calculated stabilization energy is probably slightly larger than the experimental value because of the truncation of the tert-butyl groups of 1 I and 2 in our computational models; tridentate supporting ligands with sterically demanding substituents are expected to disfavor close metal-metal distances and thus to favor the side-on peroxo structure. See ref 1.
-
-
-
-
114
-
-
0001295287
-
-
Itoh, S.; Kondo, T.: Komatsu, M.: Fukuzumi, S. J. Am. Chem. Soc. 1995, 117. 4714,
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(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 4714
-
-
Itoh, S.1
Kondo, T.2
Komatsu, M.3
Fukuzumi, S.4
-
115
-
-
2242491289
-
-
note
-
u.
-
-
-
|