Computer simulation on recognition of Chiral hexahelicenes
文献类型：期刊论文
| 作者 | Sun, K; Li, T; Liang, TN; Yang, XZ |
| 刊名 | CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
 |
| 出版日期 | 2001-05-01 |
| 卷号 | 22期号:5页码:875-877 |
| 关键词 | Chiral Recognition Isotactic Poly (Triphenylmethyl Methacrylate) Hexahelicene Monte Carlo Molecular Mechanics |
| ISSN号 | 0251-0790 |
| 英文摘要 | Molecular interactions are the key to understanding the structure and properties of materials. Also, it is critical of chiral recognition, Since the molecular interactions at play in chiral discrimination is difficult to investigate under traditional experiment conditions. We have undertaken a computer experiment of van der Waals interaction between chiral molecules and a polymer, which works for chiral separation. Building molecular models, choosing proper force field and Monte Carlo method, we have calculated the difference of interaction energy between isotactic poly-(triphenylmethyl methacrylate) and (+)-hexahelicene or (-)-hexahelicene. It is finally found about 1.379 4 kJ/mol between the polymer and the two chiral hexahelicenes. Reasonably, this difference is regardd as the main reason which induced chiral separation. Furthermore, we compared the results from computer smulation with that from experiment. It can be seen that some details during chiral separation process, such as trailing effect, can also be predicted ? and be consistent with the experiment results. Finally, the effective structureal characteristics of the recognition site are pointed out. |
| 语种 | 英语 |
| WOS记录号 | WOS:000168930400044 |
| 出版者 | HIGHER EDUCATION PRESS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/78027]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Yang, XZ |
| 作者单位 | Chinese Acad Sci, Inst Chem, Ctr Mol Sci, Polymer Phys Lab, Beijing 100080, Peoples R China |
| 推荐引用方式 GB/T 7714 | Sun, K,Li, T,Liang, TN,et al. Computer simulation on recognition of Chiral hexahelicenes[J]. CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,2001,22(5):875-877. |
| APA | Sun, K,Li, T,Liang, TN,&Yang, XZ.(2001).Computer simulation on recognition of Chiral hexahelicenes.CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,22(5),875-877. |
| MLA | Sun, K,et al."Computer simulation on recognition of Chiral hexahelicenes".CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE 22.5(2001):875-877. |
入库方式： OAI收割
来源：化学研究所
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