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note
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The isodesmic fits to the cooling curves for 3 and 4 show slight deviations from the experimental data. Since these cooling curves are obtained from UV/vis studies, the deviation could be due to the small change in absorbance at the monitored wavelength. The fit is sub-isodesmic in the case of 3; thus, this molecule can be weakly cooperative, which adds further to the deviation from the fit.
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65
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84877070008
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Brocorens, P.; Linares, M.; Guyard-Duhayon, C.; Guillot, R.; Andrioletti, B.; Suhr, D.; Isare, B.; Lazzaroni, R.; Bouteiller, L. J. Phys. Chem. B 2013, 117, 5379
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J. Phys. Chem. B
, vol.117
, pp. 5379
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Brocorens, P.1
Linares, M.2
Guyard-Duhayon, C.3
Guillot, R.4
Andrioletti, B.5
Suhr, D.6
Isare, B.7
Lazzaroni, R.8
Bouteiller, L.9
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66
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84900554217
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Bejagam, K. K.; Fiorin, G.; Klein, M. L.; Balasubramanian, S. J. Phys. Chem. B 2014, 118, 5218
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(2014)
J. Phys. Chem. B
, vol.118
, pp. 5218
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Bejagam, K.K.1
Fiorin, G.2
Klein, M.L.3
Balasubramanian, S.4
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67
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79957756316
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Danila, I.; Riobé, F.; Piron, F.; Puigmartí-Luis, J.; Wallis, J. D.; Linares, M.; Ågren, H.; Beljonne, D.; Amabilino, D. B.; Avarvari, N. J. Am. Chem. Soc. 2011, 133, 8344
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Danila, I.1
Riobé, F.2
Piron, F.3
Puigmartí-Luis, J.4
Wallis, J.D.5
Linares, M.6
Ågren, H.7
Beljonne, D.8
Amabilino, D.B.9
Avarvari, N.10
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68
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84896305653
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Marty, R.; Nigon, R.; Leite, D.; Frauenrath, H. J. Am. Chem. Soc. 2014, 136, 3919
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J. Am. Chem. Soc.
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, pp. 3919
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Marty, R.1
Nigon, R.2
Leite, D.3
Frauenrath, H.4
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69
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84900816114
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Roche, C.; Sun, H.-J.; Prendergast, M. E.; Leowanawat, P.; Partridge, B. E.; Heiney, P. A.; Araoka, F.; Graf, R.; Spiess, H. W.; Zeng, X.; Ungar, G.; Percec, V. J. Am. Chem. Soc. 2014, 136, 7169
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, vol.136
, pp. 7169
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Roche, C.1
Sun, H.-J.2
Prendergast, M.E.3
Leowanawat, P.4
Partridge, B.E.5
Heiney, P.A.6
Araoka, F.7
Graf, R.8
Spiess, H.W.9
Zeng, X.10
Ungar, G.11
Percec, V.12
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71
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84926160856
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note
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MD simulations were not performed for 2 because of its structural similarity to molecule 1.
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72
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84859057519
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Senanayak, S. P.; Guha, S.; Narayan, K. S. Phys. Rev. B 2012, 85, 115311
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(2012)
Phys. Rev. B
, vol.85
, pp. 115311
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Senanayak, S.P.1
Guha, S.2
Narayan, K.S.3
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74
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84926227307
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note
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The average dipole moment per molecule obtained from bulk dielectric measurements for molecules 1, 3, and 4 is 3.4, 0.7, and 0.5 D, respectively (see SI for details of calculation). The macro-dipole moment obtained from MD simulation was divided by 40 (oligomer size) to obtain the dipole moment per molecule; dipole moments from simulations for 1, 3, and 4 are 0.36, 0.05, and 0.03 D, respectively.
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