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Volumn 39, Issue 19, 2006, Pages 6752-6764

Prediction of structures, properties, and functions of alternating copolymers of ethylene imine and ethylene oxide as an example of molecular design for polymers

Author keywords

[No Author keywords available]

Indexed keywords

MOLECULAR DESIGN; MOLECULAR ORBITAL (MO) CALCULATIONS; PROTIC SOLVENTS;

EID: 33749672141     PISSN: 00249297     EISSN: None     Source Type: Journal    
DOI: 10.1021/ma0612531     Document Type: Article
Times cited : (12)

References (61)
  • 1
    • 36148999093 scopus 로고    scopus 로고
    • Intramolecular interactions of polyethers and polysulfides, investigated by NMR, Ab initio molecular orbital calculations, and rotational isomeric state scheme: An advanced analysis of NMR data
    • Webb, G. A. Ed.; Academic Press: New York, Chapter 5
    • Sasanuma, Y. Intramolecular Interactions of Polyethers and Polysulfides, Investigated by NMR, Ab Initio Molecular Orbital Calculations, and Rotational Isomeric State Scheme: An Advanced Analysis of NMR Data. In Annu. Rep. NMR Spectrosc.; Webb, G. A. Ed.; Academic Press: New York, 2003; Vol. 49, Chapter 5.
    • (2003) Annu. Rep. NMR Spectrosc. , vol.49
    • Sasanuma, Y.1
  • 10
    • 33749672087 scopus 로고    scopus 로고
    • note
    • 3)-). Therefore, the protonation has not been considered here for the models and polymers.
  • 14
    • 33749659528 scopus 로고
    • U.S. Patent 3,752,854
    • Tomalia, D. A.; Ojha, N. D. U.S. Patent 3,752,854, 1973.
    • (1973)
    • Tomalia, D.A.1    Ojha, N.D.2
  • 20
    • 0004097648 scopus 로고
    • Theoretical Chemistry Institute and Department of Chemistry, University of Wisconsin: Madison, WI
    • Glendening, E. D.; Reed, A. E.; Carpenter, J. E.; Weinhold, F. NBO version 3.1; Theoretical Chemistry Institute and Department of Chemistry, University of Wisconsin: Madison, WI, 1992.
    • (1992) NBO Version 3.1
    • Glendening, E.D.1    Reed, A.E.2    Carpenter, J.E.3    Weinhold, F.4
  • 29
    • 33644629840 scopus 로고    scopus 로고
    • IvorySoft & Adept Scientific pic: Letchworth, U.K.
    • Budzelaar, P. H. M. gNMR, version 5.0; IvorySoft & Adept Scientific pic: Letchworth, U.K., 2004.
    • (2004) GNMR, Version 5.0
    • Budzelaar, P.H.M.1
  • 30
    • 33749675320 scopus 로고    scopus 로고
    • note
    • 3J′HH.
  • 32
    • 33749676271 scopus 로고    scopus 로고
    • note
    • The energy was roughly estimated as the sum of bond-antibond, bond-Rydberg, lone pair-antibond, and lone pair-Rydberg interaction energies.
  • 47
    • 33749673989 scopus 로고    scopus 로고
    • note
    • Hydrogen atoms were attached to the terminals of the helical chains optimized by the MO calculation under the periodic condition, and the NBO analysis using the 6-31G(d) basis set was performed.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.