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Volumn 40, Issue 20, 2007, Pages 7393-7399

Conformational characteristics and configurational properties of polyethylene imine-alt-ethylene sulfide and the role of the secondary amine group as a junction of attractive interactions

Author keywords

[No Author keywords available]

Indexed keywords

AMINES; COMPUTATION THEORY; CONFORMATIONS; MATHEMATICAL MODELS; MOLECULAR ORBITALS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; POLYMERS;

EID: 35348905757     PISSN: 00249297     EISSN: None     Source Type: Journal    
DOI: 10.1021/ma071077b     Document Type: Article
Times cited : (9)

References (25)
  • 1
    • 35348867571 scopus 로고    scopus 로고
    • Here, the polymers and model compounds are assumed to be dissolved in organic solvents and hence not to be protonated
    • Here, the polymers and model compounds are assumed to be dissolved in organic solvents and hence not to be protonated.
  • 6
    • 35348867570 scopus 로고    scopus 로고
    • 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
    • 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.
  • 8
    • 35348818101 scopus 로고    scopus 로고
    • For each mode compound, 63 conformers were optimized. A large number of data were obtained, thus not being shown here.
    • For each mode compound, 63 conformers were optimized. A large number of data were obtained, thus not being shown here.
  • 13
    • 35348841650 scopus 로고    scopus 로고
    • Budzelaar, P. H. M. gNMR, version 5.0. IvorySoft & Adept Scientific pic: Letchworth, U.K, 2004
    • Budzelaar, P. H. M. gNMR, version 5.0. IvorySoft & Adept Scientific pic: Letchworth, U.K., 2004.
  • 20
    • 0001544356 scopus 로고
    • See, for example
    • See, for example: Sasanuma, Y. Macromolecules 1995, 28, 8629.
    • (1995) Macromolecules , vol.28 , pp. 8629
    • Sasanuma, Y.1
  • 21
    • 35348829931 scopus 로고    scopus 로고
    • CC value increases) with increasing solvent polarity, whereas the N-H⋯O attraction is too strong to be influenced by solvent.
    • CC value increases) with increasing solvent polarity, whereas the N-H⋯O attraction is too strong to be influenced by solvent.
  • 22
    • 35348912055 scopus 로고    scopus 로고
    • 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
    • c is fully large, the difference between the number- and weight-averages is negligible.
  • 23
    • 35348869356 scopus 로고    scopus 로고
    • 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.
    • 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.
  • 24
    • 35348834313 scopus 로고    scopus 로고
    • 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.
    • 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.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.