Computational Comparative Mechanistic Study of C-E (E=C,N,O,S) Coupling Reactions through CO2 Activation Mediated by Uranium(III) Complexes
文献类型：期刊论文
| 作者 | Wang DQ(王东琪) ; Wang, Dongqi; Ding, Wanjian; Liu, Yanxiao
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| 刊名 | CHEMISTRY-A EUROPEAN JOURNAL
 |
| 出版日期 | 2018 |
| 卷号 | 24期号:72页码:19289-19299 |
| 关键词 | density functional calculations homogeneous catalysis insertion uranium |
| ISSN号 | 0947-6539 |
| DOI | 10.1002/chem.201804072 |
| 文献子类 | Article |
| 英文摘要 | A DFT mechanistic study is undertaken on the functionalization of CO2 to form C-C, C-N, C-S, and C-O bonds promoted by trivalent uranium complexes (Tp*)(2)UR [Tp*=hydrotris(3,5-dimethylpyrazolyl)-borate ligand, R= -C equivalent to CPh (Cpda-CC), -C equivalent to CSiMe3 (Cpda-CSi), -NHPh (Cpda-N), -SPh (Cpda-S), and -OPh (Cpda-O)]. These model systems are similar in view of their two-step reaction mechanisms, that is, the insertion of CO2 into the U-E (E=C, N, O, S) bond to form a [U-kappa(1)-O2C] intermediate, followed by the reorientation of the carboxylate group to coordinate with the U atom in the kappa(2) manner (Cpdb-X, X=CC, CSi, N, S, O). However, the free energy barriers to the rate-determining steps are substantially different, increasing in the order Cpda-S |
| 电子版国际标准刊号 | 1521-3765 |
| WOS关键词 | ENERGY-ADJUSTED PSEUDOPOTENTIALS ; MOLECULAR-ORBITAL METHODS ; CARBON-DIOXIDE INSERTION ; VALENCE BASIS-SETS ; BASES HSAB ; SOFT ACIDS ; CARBOXYLATION ; HYDROGENATION ; CHEMISTRY ; BONDS |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000453829200025 |
| 源URL | [http://ir.ihep.ac.cn/handle/311005/286873]  |
| 专题 | 高能物理研究所_多学科研究中心 |
| 通讯作者 | Wang DQ(王东琪) |
| 作者单位 | 中国科学院高能物理研究所 |
| 推荐引用方式 GB/T 7714 | Wang DQ,Wang, Dongqi,Ding, Wanjian,et al. Computational Comparative Mechanistic Study of C-E (E=C,N,O,S) Coupling Reactions through CO2 Activation Mediated by Uranium(III) Complexes[J]. CHEMISTRY-A EUROPEAN JOURNAL,2018,24(72):19289-19299. |
| APA | 王东琪,Wang, Dongqi,Ding, Wanjian,&Liu, Yanxiao.(2018).Computational Comparative Mechanistic Study of C-E (E=C,N,O,S) Coupling Reactions through CO2 Activation Mediated by Uranium(III) Complexes.CHEMISTRY-A EUROPEAN JOURNAL,24(72),19289-19299. |
| MLA | 王东琪,et al."Computational Comparative Mechanistic Study of C-E (E=C,N,O,S) Coupling Reactions through CO2 Activation Mediated by Uranium(III) Complexes".CHEMISTRY-A EUROPEAN JOURNAL 24.72(2018):19289-19299. |
入库方式： OAI收割
来源：高能物理研究所
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