ICCAS OpenIR
H-bond and conformations of donors and acceptors in model polyether based polyurethanes
Ren, ZY; Ma, DZ; Yang, XZ
2003-09-01
Source PublicationPOLYMER
ISSN0032-3861
Volume44Issue:20Pages:6419-6425
AbstractThe molecular mechanics (MM) method with COMPASS force field was used to study the H-bonds in the polyether based polyurethane model molecules. Availability of the calculation was firstly verified in comparison of some H-bonded model molecules, which were studied by using ab initio calculation, and those calculated by MM. Based on a urethane model molecule 1, 3-dimethylcarbamate, which can be donor or acceptor and behaves in various conformations, it is reasonable to have a large number of H-bond interactions between various conformational donors and acceptors. For examining all the possible interaction patterns, we studied 57H-bond complexes. This systematic modeling covers well-known four types of interaction patterns, such as (NHO)-O-...=C (Type I), (NHO)-O-...-CO (Type II), (NHNH)-N-... (Type III), (NHCOC)-C-... (Type IV) in the system. Obtained H-bond energies were used to analyze the probabilities of the complexes. For the interaction within the hard segments, or Type I, Type II and Type III, a predominant H-bond complex has been found in the present study, which belongs to Type I. For the interaction between the hard segment and the soft segment, two conformations of Type IV were calculated to be existed. (C) 2003 Published by Elsevier Ltd.
KeywordHydrogen Bond Molecular Mechanics Polyether Based Polyurethane
DOI10.1016/S0032-3861(03)00726-2
Indexed BySCI
Language英语
WOS IDWOS:000185332500035
PublisherELSEVIER SCI LTD
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Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/81462
Collection中国科学院化学研究所
Corresponding AuthorYang, XZ
Affiliation1.Chinese Acad Sci, Inst Chem, State Key Lab Polymer Phys & Chem, Beijing 100080, Peoples R China
2.Univ Sci & Technol China, Dept Polymer Sci & Engn, Hefei 230026, Peoples R China
Recommended Citation
GB/T 7714
Ren, ZY,Ma, DZ,Yang, XZ. H-bond and conformations of donors and acceptors in model polyether based polyurethanes[J]. POLYMER,2003,44(20):6419-6425.
APA Ren, ZY,Ma, DZ,&Yang, XZ.(2003).H-bond and conformations of donors and acceptors in model polyether based polyurethanes.POLYMER,44(20),6419-6425.
MLA Ren, ZY,et al."H-bond and conformations of donors and acceptors in model polyether based polyurethanes".POLYMER 44.20(2003):6419-6425.
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