Theoretical Investigation of the Topochemical Polymerization of Diacetylenes in Solid Phase and the Side-group Effect on the Reactions
文献类型：期刊论文
| 作者 | Yan Shunqi; Zhang Qiyuan; Yan Jimin |
| 刊名 | ACTA PHYSICO-CHIMICA SINICA
 |
| 出版日期 | 1994 |
| 卷号 | 10期号:1页码:26-32 |
| 关键词 | Solid-state Topochemical Polymerization Diacetylenes Polydiacetylenes Ehmo-ased Ehco-ased |
| ISSN号 | 1000-6818 |
| DOI | 10.3866/PKU.WHXB19940108 |
| 英文摘要 | The EHCO-ASED method has been used to investigate the reaction mechanism and the effect of side group (R) on it for the following thermal polymerization of diacetylenes in solid phase: MDA -> PBT -> PDA (R=Li, CH3. F. The calculated results reveal that the energy gaps approximate to zero at the Reaction Coordinate 0.86 for all R, meanwhile, the symmetries of frontier orbitals change, so that the thermal polymerization goes smoothly. It is also found that all side groups affect the reaction mechanism and the activation energy of the polymerization very little but give a significant influence on the thermal stability of the products (PDA). All the correspoclint: reaction systems have been dealt with by using the EHMO-ASED method and taking different number of repeated units (n), and the variations of average unit energy (Er) of PBT and FDA with the increasing rt have been discussed. |
| 语种 | 英语 |
| WOS记录号 | WOS:000207588800008 |
| 出版者 | PEKING UNIV PRESS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/64419]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Yan Shunqi |
| 作者单位 | Acad Sinica, Inst Chem, Beijing 100080, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yan Shunqi,Zhang Qiyuan,Yan Jimin. Theoretical Investigation of the Topochemical Polymerization of Diacetylenes in Solid Phase and the Side-group Effect on the Reactions[J]. ACTA PHYSICO-CHIMICA SINICA,1994,10(1):26-32. |
| APA | Yan Shunqi,Zhang Qiyuan,&Yan Jimin.(1994).Theoretical Investigation of the Topochemical Polymerization of Diacetylenes in Solid Phase and the Side-group Effect on the Reactions.ACTA PHYSICO-CHIMICA SINICA,10(1),26-32. |
| MLA | Yan Shunqi,et al."Theoretical Investigation of the Topochemical Polymerization of Diacetylenes in Solid Phase and the Side-group Effect on the Reactions".ACTA PHYSICO-CHIMICA SINICA 10.1(1994):26-32. |
入库方式： OAI收割
来源：化学研究所
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