Analysis of multiple H-bond interactions in self-assembly between polyurethane with pendent carboxyl and poly(4-vinylpyridine)
文献类型：期刊论文
| 作者 | Ren, Zhiyong1; Cheng, Senxiang1; Zhang, Guobao1; Ma, Dezhu1; Yang, Xiaozhen2 |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY B
 |
| 出版日期 | 2008-02-21 |
| 卷号 | 112期号:7页码:1926-1934 |
| ISSN号 | 1520-6106 |
| DOI | 10.1021/jp075588b |
| 英文摘要 | As an extension study, FTIR and molecular simulation methods were combined in the present paper to analyze the H-bond interactions resulting from multiple donors and acceptors that have led to self-assembly based on segmented polyurethane with carboxyl (PUc) and poly(4-vinylpyridine) (P4VP) in our previous work. Of them, FTIR was used to analyze the H-bonding types and interactions as well as their changes before and after self-assembly; molecular mechanics (MM/COMPASS) was used to study the effect of possible conformations on the H-bonds involved and analyze the most probable H-bond patterns; quantum mechanics (QM/B3LYP) was used to help confirm the experimental FTIR band assignments and calculate the H-bond energy. It was found that two types of H-bonds exist, namely, COOH center dot center dot center dot P4VP (type I) and (OCO)NH center dot center dot center dot P4VP (type II), based on OH and NH as the strong donors in the interaction between PUc and P4VP. Strong evidence has been obtained for a type 11 H-bond, which is the specialty in PUc/P4VP assembly.. The type I and type 11 H-bonding energies are -11.293 and -7.150 kcal/mol, respectively. The forming probability of the type I H-bond accounts for 95.87%, while that of the type 11 H-bond is 4.13%, showing the primary driving force for the assembly based on PUc and P4VP is still the H-bond between COON and P4VP, yet the H-bonds based on NH and pyridyl in P4VP cannot be ignored. |
| 语种 | 英语 |
| WOS记录号 | WOS:000253222300009 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/63463]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Ren, Zhiyong |
| 作者单位 | 1.8224 Henan Key Lab Fine Chem, Zhengzhou 450002, Peoples R China 2.Chinese Acad Sci, Inst Chem, State Key Lab Polymer Phys & Chem 8225, Beijing 100080, Peoples R China |
| 推荐引用方式 GB/T 7714 | Ren, Zhiyong,Cheng, Senxiang,Zhang, Guobao,et al. Analysis of multiple H-bond interactions in self-assembly between polyurethane with pendent carboxyl and poly(4-vinylpyridine)[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2008,112(7):1926-1934. |
| APA | Ren, Zhiyong,Cheng, Senxiang,Zhang, Guobao,Ma, Dezhu,&Yang, Xiaozhen.(2008).Analysis of multiple H-bond interactions in self-assembly between polyurethane with pendent carboxyl and poly(4-vinylpyridine).JOURNAL OF PHYSICAL CHEMISTRY B,112(7),1926-1934. |
| MLA | Ren, Zhiyong,et al."Analysis of multiple H-bond interactions in self-assembly between polyurethane with pendent carboxyl and poly(4-vinylpyridine)".JOURNAL OF PHYSICAL CHEMISTRY B 112.7(2008):1926-1934. |
入库方式： OAI收割
来源：化学研究所
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