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18044396864
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note
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3, Z = 1. The structure could be solved unequivocally but due to the low scattering power of the crystals no satisfying refinement was possible.
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9
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18044392188
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unpublished
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2 [B3LYP/6-31 + G(d,p)]. Attempts to crystallize the latter have not been successful (J. Geier, unpublished).
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[7,8,14,15] This species does not have a bond critical point between these particular carbon atoms, a phenomenon that was termed "no bond homoaromaticity": a) K. J. Szabo, E. Kraka, D. Cremer, J. Org. Chem. 1996, 61, 2788. Other applications of the topological analysis of the electron density to potentially homoconjugated systems are described in: b) N. H. Werstiuk, Y.-G. Wang, J. Phys. Chem. A 2003, 107, 9434. For the application of the electron localization function see: c) C. Lepetit, B. Silvi, R. Chauvin, J. Phys. Chem. A 2003, 107, 464.
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0037473036
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[7,8,14,15] This species does not have a bond critical point between these particular carbon atoms, a phenomenon that was termed "no bond homoaromaticity": a) K. J. Szabo, E. Kraka, D. Cremer, J. Org. Chem. 1996, 61, 2788. Other applications of the topological analysis of the electron density to potentially homoconjugated systems are described in: b) N. H. Werstiuk, Y.-G. Wang, J. Phys. Chem. A 2003, 107, 9434. For the application of the electron localization function see: c) C. Lepetit, B. Silvi, R. Chauvin, J. Phys. Chem. A 2003, 107, 464.
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0001597180
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For the cyclic dimer of the tetracyanoethylene radical anion (4 C/ 6e) chemical bonds over C-C distances of 2.9 Å were formulated: a) J. J. Novoa, P. Lafuente, E. Del Sesto, J. S. Miller, Angew. Chem. 2001, 113, 2608; Angew. Chem. Int. Ed. 2001, 40, 2540; b) R. E. Del Sesto, J. S. Miller, P. Lafuente, J. J. Novoa, Chem. Eur. J. 2002, 8, 4894; c) J.-M. Lü, S. V. Rosokha, J. K. Koch, J. Am. Chem. Soc. 2003, 125, 12 161; d) Y. Jung, M. Head-Gordon, Phys. Chem. Chem. Phys. 2004, 6, 2008.
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35
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0035796428
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For the cyclic dimer of the tetracyanoethylene radical anion (4 C/ 6e) chemical bonds over C-C distances of 2.9 Å were formulated: a) J. J. Novoa, P. Lafuente, E. Del Sesto, J. S. Miller, Angew. Chem. 2001, 113, 2608; Angew. Chem. Int. Ed. 2001, 40, 2540; b) R. E. Del Sesto, J. S. Miller, P. Lafuente, J. J. Novoa, Chem. Eur. J. 2002, 8, 4894; c) J.-M. Lü, S. V. Rosokha, J. K. Koch, J. Am. Chem. Soc. 2003, 125, 12 161; d) Y. Jung, M. Head-Gordon, Phys. Chem. Chem. Phys. 2004, 6, 2008.
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36
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0037021030
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For the cyclic dimer of the tetracyanoethylene radical anion (4 C/ 6e) chemical bonds over C-C distances of 2.9 Å were formulated: a) J. J. Novoa, P. Lafuente, E. Del Sesto, J. S. Miller, Angew. Chem. 2001, 113, 2608; Angew. Chem. Int. Ed. 2001, 40, 2540; b) R. E. Del Sesto, J. S. Miller, P. Lafuente, J. J. Novoa, Chem. Eur. J. 2002, 8, 4894; c) J.-M. Lü, S. V. Rosokha, J. K. Koch, J. Am. Chem. Soc. 2003, 125, 12 161; d) Y. Jung, M. Head-Gordon, Phys. Chem. Chem. Phys. 2004, 6, 2008.
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Del Sesto, R.E.1
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37
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0141923194
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For the cyclic dimer of the tetracyanoethylene radical anion (4 C/ 6e) chemical bonds over C-C distances of 2.9 Å were formulated: a) J. J. Novoa, P. Lafuente, E. Del Sesto, J. S. Miller, Angew. Chem. 2001, 113, 2608; Angew. Chem. Int. Ed. 2001, 40, 2540; b) R. E. Del Sesto, J. S. Miller, P. Lafuente, J. J. Novoa, Chem. Eur. J. 2002, 8, 4894; c) J.-M. Lü, S. V. Rosokha, J. K. Koch, J. Am. Chem. Soc. 2003, 125, 12 161; d) Y. Jung, M. Head-Gordon, Phys. Chem. Chem. Phys. 2004, 6, 2008.
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Lü, J.-M.1
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2942583138
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For the cyclic dimer of the tetracyanoethylene radical anion (4 C/ 6e) chemical bonds over C-C distances of 2.9 Å were formulated: a) J. J. Novoa, P. Lafuente, E. Del Sesto, J. S. Miller, Angew. Chem. 2001, 113, 2608; Angew. Chem. Int. Ed. 2001, 40, 2540; b) R. E. Del Sesto, J. S. Miller, P. Lafuente, J. J. Novoa, Chem. Eur. J. 2002, 8, 4894; c) J.-M. Lü, S. V. Rosokha, J. K. Koch, J. Am. Chem. Soc. 2003, 125, 12 161; d) Y. Jung, M. Head-Gordon, Phys. Chem. Chem. Phys. 2004, 6, 2008.
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Jung, Y.1
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