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77956408282
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note
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2, respectively.
-
-
-
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44
-
-
77956413085
-
-
note
-
1H NMR signals similar to that of a reported NHC-ligated Cu(II) dimer, (20b) suggesting that C-F formation is slower than the comproportionation between Cu(I) and Cu(III).
-
-
-
-
46
-
-
77956413341
-
-
Cl by cyclic voltammetry at low temperatures (ca. -40 °C).
-
Cl by cyclic voltammetry at low temperatures (ca. -40 °C).
-
-
-
-
47
-
-
21144470378
-
-
All calculations were performed at the level of B3LYP/6-311+G* by the Gaussian 03 program. The solvation effect was estimated by the PCM/UA0 model. Relative free energies are used in the computational discussion. See Supporting Information for more detailed descriptions of the computational methods.; et al., Revision E.01; Gaussian, Inc.: Wallingford, CT.
-
All calculations were performed at the level of B3LYP/6-311+G* by the Gaussian 03 program. The solvation effect was estimated by the PCM/UA0 model. Relative free energies are used in the computational discussion. See Supporting Information for more detailed descriptions of the computational methods. Frisch, M. J.; et al. Gaussian03, Revision E.01; Gaussian, Inc.: Wallingford, CT, 2004.
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(2004)
Gaussian03
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Frisch, M.J.1
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33847085773
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3CN) according to the method in
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3CN) according to the method in: Wertz, D. H. J. Am. Chem. Soc. 1980, 102, 5316-5322
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Wertz, D.H.1
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-
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77956411040
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-1 activation free energy was calculated for this step (fluorine transfer) at a lower-level method (B3LYP/6-311+G//B3LYP/ LANL2DZ). (19)
-
-1 activation free energy was calculated for this step (fluorine transfer) at a lower-level method (B3LYP/6-311+G//B3LYP/ LANL2DZ). (19)
-
-
-
-
50
-
-
77956416627
-
-
6 is proposed as an intermediate in the reaction. It might ligate to copper in the final uncharacterized Cu(II) product. Coordination of MeCN to 3 might facilitate the oxidation. However, the corresponding three-coordinate species could not be located computationally.
-
6 is proposed as an intermediate in the reaction. It might ligate to copper in the final uncharacterized Cu(II) product. Coordination of MeCN to 3 might facilitate the oxidation. However, the corresponding three-coordinate species could not be located computationally.
-
-
-
-
51
-
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34548591384
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I species. Zhang, S.-L.; Liu, L.; Fu, Y.; Guo, Q.-X. Organometallics 2007, 26, 4546-4554 By contrast, no analogous intermediate was located computationally for our system.
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77956408954
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These include two isomers of 7, one five-coordinate Cu(III) species, and a complex with 6 coordinated to 5. (19)
-
These include two isomers of 7, one five-coordinate Cu(III) species, and a complex with 6 coordinated to 5. (19)
-
-
-
-
53
-
-
77956419974
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-
See Supporting Information.
-
See Supporting Information.
-
-
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54
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Arnold, P. L.; Rodden, M.; Davis, K. M.; Scarisbrick, A. C.; Blake, A. J.; Wilson, C. Chem. Commun. 2004, 1612-1613
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77956410426
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2 (1.30 V vs NHE) (9) seems possible.
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2 (1.30 V vs NHE) (9) seems possible.
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