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1
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35348867571
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Here, the polymers and model compounds are assumed to be dissolved in organic solvents and hence not to be protonated
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Here, the polymers and model compounds are assumed to be dissolved in organic solvents and hence not to be protonated.
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2
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10044267794
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Azam, M.A.8
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Sasanuma, Y.; Teramae, F.; Yamashita, H.; Hamano, I.; Hattori, S. Macromolecules 2005, 38, 3519.
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Sasanuma, Y.; Asai, S.; Kumagai, R. Macromolecules 2007, 40, 3488.
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35348867570
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Frisch, M. J, Trucks, G. W, Schlegel, H. B, Scuseria, G. E, Robb, M. A, Cheeseman, J. R, Montgomery, J. A, Jr, Vreven, T, Kudin, K. N, Burant, J. C, Millam, J. M, Iyengar, S. S, Tomasi, J, Barone, V, Mennucci, B, Cossi, M, Scalmani, G, Rega, N, Petersson, G. A, Nakatsuji, H, Hada, M, Ehara, M, Toyota, K, Fukuda, R, Hasegawa, J, Ishida, M, Nakajima, T, Honda, Y, Kitao, O, Nakai, H, Klene, M, Li, X, Knox, J. E, Hratchian, H. P, Cross, J. B, Bakken, V, Adamo, C, Jaramillo, J, Gomperts, R, Stratmann, R. E, Yazyev, O, Austin, A. J, Cammi, R, Pomelli, C, Ochterski, J. W, Ayala, P. Y, Morokuma, K, Voth, G. A, Salvador, P, Dannenberg, J. J, Zakrzewski, V. G, Dapprich, S, Daniels, A. D, Strain, M. C, Farkas, O, Malick, D. K, Rabuck, A. D, Raghavachari, K, Foresman, J. B, Ortiz, J. V, Cui, Q, Baboul, A. G, Clifford, S, Cioslowski, J, Stefanov, B. B, Liu, G, Liashenko, A, Piskorz, P, Komaromi, I, Martin, R. L, Fox, D. J, Keit
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Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian03, revision D.01; Gaussian, Inc.: Wallingford CT, 2004.
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8
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35348818101
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For each mode compound, 63 conformers were optimized. A large number of data were obtained, thus not being shown here.
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For each mode compound, 63 conformers were optimized. A large number of data were obtained, thus not being shown here.
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9
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0036660320
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35348909134
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Budzelaar, P. H. M. gNMR, version 5.0. IvorySoft & Adept Scientific pic: Letchworth, U.K., 2004.
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Kaito, A.6
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0001544356
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See, for example
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See, for example: Sasanuma, Y. Macromolecules 1995, 28, 8629.
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Sasanuma, Y.1
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35348829931
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CC value increases) with increasing solvent polarity, whereas the N-H⋯O attraction is too strong to be influenced by solvent.
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CC value increases) with increasing solvent polarity, whereas the N-H⋯O attraction is too strong to be influenced by solvent.
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35348912055
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The probability Pαβγ,j,n2 that the n 2th polymeric chain adopts α, β, and γ conformations at bonds j, 1, j, and j, 1, respectively, is given by P αβγ,j,n2, Zn2-1J&z. ast;[Πh=2j-2 Uh]Uj-1(α) Uj(αβ)Uj+1(αβγ, Πh=j+2n-1 Uh]J where Zn2 is the partition function of the n2th chain, the U matrices are arranged according to the configurational sequence as determined by the Monte Carlo method, J*, 1 0 0, J is the 9 × 1 matrix whose elements are unity, and n is the number of skeletal bonds in the chain. In U j-1(α, the columns of the α state are equal to those of Uj-1, and the other elements are filled with zero. In U jαβ, the elements corresponding to the
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c is fully large, the difference between the number- and weight-averages is negligible.
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35348869356
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On the ground described in section 4.4 of ref 5, the attractive interactions should be designated as attractions or attractive forces rather than hydrogen bonds. For consistency with our previous papers, however, the term hydrogen bond strengm is used here.
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On the ground described in section 4.4 of ref 5, the attractive interactions should be designated as attractions or attractive forces rather than hydrogen bonds. For consistency with our previous papers, however, the term "hydrogen bond strengm" is used here.
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35348834313
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Strictly, the geometrical parameters are slightly changed with HBS. However, this effect has not been considered here. The molecular geometry at HBS = 100% was used in all the computations.
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Strictly, the geometrical parameters are slightly changed with HBS. However, this effect has not been considered here. The molecular geometry at HBS = 100% was used in all the computations.
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3042608489
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Mattice, W. L.; Heifer, C. A.; Sokolov, A. P. Macromolecules 2004, 57, 4711.
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(2004)
Macromolecules
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Mattice, W.L.1
Heifer, C.A.2
Sokolov, A.P.3
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