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more..
-
46
-
-
85037491235
-
-
24b and on extended TTF and found to give a good qualitative description of properties
-
24b and on extended TTF and found to give a good qualitative description of properties.
-
-
-
-
47
-
-
85037468920
-
-
See for example references 24c, 24d, and 13c
-
(b) See for example references 24c, 24d, and 13c.
-
-
-
-
48
-
-
18044401941
-
-
(c) Hernández, V.; Muguruma, H.; Hotta, S.; Casado, J.; López Navarrete, J. T. J. Phys. Chem. A 2000, 104, 735.
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Hernández, V.1
Muguruma, H.2
Hotta, S.3
Casado, J.4
López Navarrete, J.T.J.5
-
49
-
-
0000156048
-
-
(d) Keszthelyi, T.; Grage, M. M.-L.; Offersgaard, J. F.; Wilbrandt, R.; Svendsen C.; Mortensen, O. S.; Pedersen, J. K.; Jensen, H. J. A. J. Phys. Chem. A 2000, 104, 2808.
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J. Phys. Chem. A
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Keszthelyi, T.1
Grage, M.M.-L.2
Offersgaard, J.F.3
Wilbrandt, R.4
Svendsen, C.5
Mortensen, O.S.6
Pedersen, J.K.7
Jensen, H.J.A.8
-
50
-
-
1542356431
-
-
(a) Foresman, J. B.; Keith, T. A.; Wiberg, K. B.; Snoonian, J.; Frisch, M. J. J. Phys. Chem. 1996, 100, 16098.
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-
-
Foresman, J.B.1
Keith, T.A.2
Wiberg, K.B.3
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Frisch, M.J.5
-
51
-
-
84961981091
-
-
(b). For a general review about solvation methods see: Cramer, J.; Truhlar, D. G. Chem. Rev. 1999, 99, 2161.
-
(1999)
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-
-
Cramer, J.1
Truhlar, D.G.2
-
52
-
-
85037467945
-
-
pc,1 are for the second and first oxidation peak potentials, respectively
-
pc,1 are for the second and first oxidation peak potentials, respectively.
-
-
-
-
55
-
-
85037460820
-
-
2FIRT}
-
2FIRT}.
-
-
-
-
56
-
-
85037477623
-
-
The authors have deposited atomic coordinates for this structure with the Cambridge Crystallographic Data Centre. The coordinates can be obtained, on request, from the Director, Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge, CB2 1EZ, U.K.
-
The authors have deposited atomic coordinates for this structure with the Cambridge Crystallographic Data Centre. The coordinates can be obtained, on request, from the Director, Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge, CB2 1EZ, U.K.
-
-
-
-
57
-
-
85037448095
-
-
Agreement between theoretical expectations and experiments are expected if the structural reorganizations occurring at the level of the second electron transfer for the compounds of 2 have negligible or similar influence
-
Agreement between theoretical expectations and experiments are expected if the structural reorganizations occurring at the level of the second electron transfer for the compounds of 2 have negligible or similar influence.
-
-
-
-
58
-
-
85037480734
-
-
note
-
We are aware that the conformations (especially of the dication species) in the presence of a solvent can be slightly changed from the optimization made in the gas phase. However, optimization in the presence of solvent would have required unrealistic calculation times. This approach was chosen as a compromise between calculation time and precision.
-
-
-
-
59
-
-
85037489892
-
-
note
-
solv,disp.
-
-
-
-
60
-
-
0000529555
-
-
Savéant, J.-M.; Andrieux, C. P.; Nadjo, L. J. Electroanal. Chem. 1973, 41, 137.
-
(1973)
J. Electroanal. Chem.
, vol.41
, pp. 137
-
-
Savéant, J.-M.1
Andrieux, C.P.2
Nadjo, L.3
-
61
-
-
0031190885
-
-
See for example: Guyard, L.; Hapiot, P.; Neta, P. J. Phys. Chem. B 1997, 101, 5698.
-
(1997)
J. Phys. Chem. B
, vol.101
, pp. 5698
-
-
Guyard, L.1
Hapiot, P.2
Neta, P.3
-
62
-
-
85037474582
-
-
note
-
35b The similarity between the spectra recorded in flash photolysis and spectroelectrochemical experiments confirmed that the spectra correspond to the radical cations and not to dimers. The concentrations of produced radical cation are typically in the range of a few micromolar in flash photolysis against a millimolar in spectroelectrochemistry. Moreover, considering the bulky substituents and thus the important interplanar separation between successive extended TTF cores, dimerization of radical cations appears to be very unfavorable.
-
-
-
-
64
-
-
0003036282
-
-
and references therein
-
Evans, D. H. Acta Chem. Scand. 1998, 52, 194 and references therein.
-
(1998)
Acta Chem. Scand.
, vol.52
, pp. 194
-
-
Evans, D.H.1
-
65
-
-
85037457317
-
-
note
-
37b Tests performed with Digisim 2.1 and the Marcusian kinetics instead of the Butler-Volmer law lead to negligible differences (lower than 1 mV on the calculated peak potentials).
-
-
-
-
67
-
-
0000821227
-
Electrochemical reactions
-
Bernasconi, C. F., Ed.; Wiley: New York, 4/E
-
Andrieux, C. P.; Savéant, J.-M. Electrochemical reactions. In Investigations of Rates and Mechanisms; Bernasconi, C. F., Ed.; Wiley: New York, 1986; Vol. 6, 4/E, Part. 2, pp 305-390.
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(1986)
Investigations of Rates and Mechanisms
, vol.6
, Issue.2 PART
, pp. 305-390
-
-
Andrieux, C.P.1
Savéant, J.-M.2
-
68
-
-
0011255597
-
-
Andrieux, C. P.; Hapiot, P.; Savéant, J.-M. Chem. Rev. 1990, 112, 2439.
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(1990)
Chem. Rev.
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, pp. 2439
-
-
Andrieux, C.P.1
Hapiot, P.2
Savéant, J.-M.3
-
69
-
-
85037467653
-
-
note
-
-1 has been found to have very little influence on the simulation.
-
-
-
-
70
-
-
85037489785
-
-
The extracted potential values are more inverted that the values of Table 1 because the influence of electron-transfer kinetics has been neglected in the simple treatment of Table 1. Table 1 values have to be considered as a higher border for ΔE° values
-
The extracted potential values are more inverted that the values of Table 1 because the influence of electron-transfer kinetics has been neglected in the simple treatment of Table 1. Table 1 values have to be considered as a higher border for ΔE° values.
-
-
-
-
77
-
-
85037476069
-
-
44b
-
44b
-
-
-
-
78
-
-
2642620229
-
-
(b) Andrieux, C. P.; Savéant, J.-M.; Tardy, C. J. Am. Chem. Soc. 1998, 120, 4167.
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J. Am. Chem. Soc.
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, pp. 4167
-
-
Andrieux, C.P.1
Savéant, J.-M.2
Tardy, C.3
-
79
-
-
85037462512
-
-
For more general discussions and comparison about methods for estimating intramolecular reorganization energies, see for example refs 45b-e and references therein.
-
(a) For more general discussions and comparison about methods for estimating intramolecular reorganization energies, see for example refs 45b-e and references therein.
-
-
-
-
80
-
-
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