DFT study of cobalt porphyrin complex for living radical polymerization of olefins
文献类型：期刊论文
| 作者 | Dong, Huilong2,3; Hou, Tingjun2,3; Zhao, Yaguang1; Fu, Xuefeng1; Li, Youyong2,3 |
| 刊名 | COMPUTATIONAL AND THEORETICAL CHEMISTRY
 |
| 出版日期 | 2012-12-01 |
| 卷号 | 1001页码:51-59 |
| 关键词 | Cobalt Complexes Living Radical Polymerization Bond Dissociation Energy Transition State Dft |
| ISSN号 | 2210-271X |
| DOI | 10.1016/j.comptc.2012.10.010 |
| 英文摘要 | We design versatile cobalt porphyrin complexes for living radical polymerization (LRP) of olefins and perform density functional theory (DFT) calculations to investigate the efficiency of cobalt porphyrin complexes. Our calculation results demonstrate that (TMP-OH)Co-R is efficient due to less steric hindrance. By comparing the bond dissociation energies (BDEs) and reaction pathways, our calculation results show that the efficiency of cobalt porphyrin complexes is in the following sequence: (TPFP)Co-R > (TMP-OH)Co-R > (TMP)Co-R. |
| 语种 | 英语 |
| WOS记录号 | WOS:000312472900009 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/47629]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Fu, Xuefeng |
| 作者单位 | 1.Peking Univ, Beijing Natl Lab Mol Sci, State Key Lab Rare Earth Mat Chem & Applicat, Coll Chem & Mol Engn, Beijing 100871, Peoples R China 2.Soochow Univ, Inst Funct Nano & Soft Mat FUNSOM, Suzhou 215123, Jiangsu, Peoples R China 3.Soochow Univ, Jiangsu Key Lab Carbon Based Funct Mat & Devices, Suzhou 215123, Jiangsu, Peoples R China |
| 推荐引用方式 GB/T 7714 | Dong, Huilong,Hou, Tingjun,Zhao, Yaguang,et al. DFT study of cobalt porphyrin complex for living radical polymerization of olefins[J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY,2012,1001:51-59. |
| APA | Dong, Huilong,Hou, Tingjun,Zhao, Yaguang,Fu, Xuefeng,&Li, Youyong.(2012).DFT study of cobalt porphyrin complex for living radical polymerization of olefins.COMPUTATIONAL AND THEORETICAL CHEMISTRY,1001,51-59. |
| MLA | Dong, Huilong,et al."DFT study of cobalt porphyrin complex for living radical polymerization of olefins".COMPUTATIONAL AND THEORETICAL CHEMISTRY 1001(2012):51-59. |
入库方式： OAI收割
来源：化学研究所
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