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81
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66849100433
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The ESP profiles were obtained by using the PM3 method of the MOPAC 6.0 package.
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The ESP profiles were obtained by using the PM3 method of the MOPAC 6.0 package.
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83
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25144489591
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a) W S. Jeon, K. Moon, S. H. Park, H, Chun, Y. H. Ko, J. Y. Lee, E. S. Lee, S. Samal, N. Selvapalam, M, V. Rekharsky, V. Sindelar, D. Sobransingh, Y. Inoue, A. E. Kaifer, K, Kim, J. Am. Chem. Soc. 2005, 127, 12984-12989;
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Ko, C.Y.H.4
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Lee, E.S.6
Samal, S.7
Selvapalam M, N.8
Rekharsky, V.9
Sindelar, V.10
Sobransingh, D.11
Inoue, Y.12
Kaifer, A.E.13
Kim, K.14
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84
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38049144318
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b)M,V. Rekharsky, T. Mori, C. Yang, Y. H. Ko, N. Selvapalam, H. Kim, D. Sobransingh, A. E. Kaifer, S. Liu, L. Isaacs, W. Chen, S. Moghaddam, M. K. Gilson, K. Kim, Y. Inoue, Proc. Natl. Acad. Sci. USA 2007,104, 20737-20742.
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Rekharsky, M.V.1
Mori, T.2
Yang, C.3
Ko, Y.H.4
Selvapalam, N.5
Kim, H.6
Sobransingh, D.7
Kaifer, A.E.8
Liu, S.9
Isaacs, L.10
Chen, W.11
Moghaddam, S.12
Gilson, M.K.13
Kim, K.14
Inoue, Y.15
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85
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66849092340
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note
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The distance between the two ammonium groups of 1.5-pentanediammonium and 1,6-hexanediammonium is estimated to be 7.96 and 8.93 Â, respectively, according to a molecular modeling study (polymer consistent force field, PCFF, in the Material Studio Modeling program).
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86
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66849120348
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note
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2+, presumably due to 1) the much higher solubility of CB[6] in water compared with CB[6] and 2) the flexible cyclohexane rings of CB[6], which seem to hinder an ordered packing of the complexes during crystallization.
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