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more..
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34
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84962440962
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-
38
-
-
12344339088
-
-
note
-
2) complex. See ref 15. Note the electronic transitions are sharpened in the low-temperature absorption spectrum and thus have larger epsilon values.
-
-
-
-
41
-
-
0001534848
-
-
Solomon, E. I., Lever, A. B. P., Eds.; John Wiley & Sons: New York
-
Czernuszewicz, R. S.; Spiro, T. G. In Inorganic Electronic Structure and Spectroscopy; Solomon, E. I., Lever, A. B. P., Eds.; John Wiley & Sons: New York, 1999; Vol. 1, p 353.
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0000295771
-
-
Müller, A.; Jaegermann, W.; Enemark, J. H. Coord. Chem. Rev. 1982, 46, 245.
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, vol.46
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-
-
Müller, A.1
Jaegermann, W.2
Enemark, J.H.3
-
45
-
-
12444337847
-
-
note
-
2) complex. See ref 15.
-
-
-
-
46
-
-
12444311936
-
-
note
-
2) complex. See ref 15.
-
-
-
-
47
-
-
12444291380
-
-
note
-
3u mode has very little effect on the calculated S-S force constant and the normal mode descriptions. The fitted Cu-S force constant decreases from 2.33 to 2.02 mdyn/Å (Table S2).
-
-
-
-
48
-
-
12444276902
-
-
note
-
2) complexes are similar to those reported in the literature using Urey-Bradley force fields. See refs 15 and 17.
-
-
-
-
49
-
-
12444286023
-
-
note
-
2) complex were not obtained due to photodecomposition of the complex under near-UV illumination.
-
-
-
-
50
-
-
12444285015
-
-
note
-
2) complex was used in the simulation to account for the temperature effect because the rR excitation profiles were obtained at liquid nitrogen temperature (Figure S2C).
-
-
-
-
51
-
-
12444289755
-
-
note
-
A normal-mode analysis was also performed on the oxyHc vibrational data to get the normal mode eigenvectors. The results are summarized in Table S5. Complete force fields for oxyHc are given in Table S6.
-
-
-
-
52
-
-
12444334868
-
-
note
-
2) plane.
-
-
-
-
54
-
-
12444260944
-
-
note
-
Unoccupied antibonding MOs are used to describe the bonding since the corresponding occupied bonding orbitals are more mixed due to spin polarization leading to energy proximity with other occupied orbitals. The unoccupied MOs reflect the net contributions to bonding not compensated by electron occupation of antibonding orbitals.
-
-
-
-
56
-
-
12444281189
-
-
note
-
The hydrotris(pyrazolyl)borate ligand positions were kept fixed in the optimization.
-
-
-
-
57
-
-
12444297752
-
-
note
-
2. Helton, M. E.; Karlin, K. D. Unpublished results.
-
-
-
-
60
-
-
12444295697
-
-
note
-
-1.
-
-
-
-
61
-
-
12444340055
-
-
note
-
Cu-S.s vibration mode.
-
-
-
-
62
-
-
12444288786
-
-
note
-
-1 increases the S-S force constant to 2.62 mdyn/A.
-
-
-
-
63
-
-
12444284213
-
-
note
-
S-S intensity ratio obtained from the solid-state rR spectra at corresponding excitation energies.
-
-
-
-
64
-
-
12444316279
-
-
note
-
2) complex indicates the presence of two electronic transitions under band A (Figure S7).
-
-
-
-
65
-
-
12444342080
-
-
note
-
v CT transitions in the absorption spectrum of the disulfide complex leading to unresolved rR profiles of the symmetric Cu-S vibration.
-
-
-
-
69
-
-
0038413804
-
-
2. See: Osafune, K.; Kimura, K. Chem. Phys. Lett. 1974, 25, 47. Wagner, G.; Bock, H. Chem Ber. 1974, 107, 68.
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(1974)
Chem. Phys. Lett.
, vol.25
, pp. 47
-
-
Osafune, K.1
Kimura, K.2
-
70
-
-
84982075030
-
-
2. See: Osafune, K.; Kimura, K. Chem. Phys. Lett. 1974, 25, 47. Wagner, G.; Bock, H. Chem Ber. 1974, 107, 68.
-
(1974)
Chem. Ber.
, vol.107
, pp. 68
-
-
Wagner, G.1
Bock, H.2
-
73
-
-
12444308517
-
-
note
-
2) complex.
-
-
-
-
74
-
-
0002275987
-
-
Solomon, E. I., Lever, A. B. P., Eds.; John Wiley & Sons: New York
-
Solomon, E. I.; Hanson, M. A. In Inorganic Electronic Structure and Spectroscopy; Solomon, E. I., Lever, A. B. P., Eds.; John Wiley & Sons: New York, 1999; Vol. 2, p 1.
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, vol.2
, pp. 1
-
-
Solomon, E.I.1
Hanson, M.A.2
-
75
-
-
12444300377
-
-
note
-
2) complex.
-
-
-
-
76
-
-
12444331196
-
-
note
-
Spin-restricted calculations were performed using the ADF2000 package with the VWN local density approximation and Becke-Perdew nonlocal gradient correction, and the ADF basis set IV. Solvation model was used to compensate the high anionic nature of the species, and water was chosen as the solvent. The radii of 1.4 and 1.85 were used for oxygen and sulfur atoms in the solvation model, respectively.
-
-
-
-
77
-
-
33845283437
-
-
Pate, J. E.; Cruse, R. W.; Karlin, K. D.; Solomon, E. I. J. Am. Chem. Soc. 1987, 109, 2624.
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Pate, J.E.1
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Solomon, E.I.4
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