Insight into the relative reactivity of "frustrated lewis pairs" and stable carbenes in activating h-2 and ch4: a comparative computational study
文献类型：期刊论文
| 作者 | Li, Haixia1; Zhao, Lili1; Lu, Gang1; Mo, Yirong2; Wang, Zhi-Xiang1 |
| 刊名 | Physical chemistry chemical physics
 |
| 出版日期 | 2010 |
| 卷号 | 12期号:20页码:5268-5275 |
| ISSN号 | 1463-9076 |
| DOI | 10.1039/b924586c |
| 通讯作者 | Wang, zhi-xiang(zxwang@gucas.ac.cn) |
| 英文摘要 | Computational study has been conducted to gain insight into the relative reactivity of stable carbenes (1 and 2) and typical frustrated lewis pairs (flps, 3-6) in activating h-2 and ch4. for the flp h-2 activations, despite the quite different basicities of the lewis base components, they have comparable reactivities. the unexpected relative reactivity can be attributed to the following two factors: (i) the vacant carbene c: p(pi) orbital, which is important when carbene works alone but does not participate in the flp activation; and (ii) the electrostatic interaction between the lewis base center and the approaching h atom which plays an important role and can either favor or disfavor a reaction. these explanations are also applicable to methane activations. the study brings two messages to the experimentalists for constructing flps: (i) it is recommended to use p-and n-centered lewis bases to construct flps for h-2 activation because using more reactive components does not benefit the activation; and (ii) the flps are less reactive in activating ch4 than h-2. in addition, using more reactive carbenes as lewis bases in flps does not necessarily benefit the methane activation. |
| WOS关键词 | FREE CATALYTIC-HYDROGENATION ; HETEROLYTIC DIHYDROGEN ACTIVATION ; H BOND ACTIVATION ; METAL-FREE ; C-H ; DENSITY FUNCTIONALS ; TRANSITION-METALS ; GROUP-13 ELEMENTS ; ROOM-TEMPERATURE ; RADICAL CATIONS |
| WOS研究方向 | Chemistry ; Physics |
| WOS类目 | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
| 语种 | 英语 |
| WOS记录号 | WOS:000277689500010 |
| 出版者 | ROYAL SOC CHEMISTRY |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2406337 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Wang, Zhi-Xiang |
| 作者单位 | 1.Chinese Acad Sci, Coll Chem & Chem Engn, Grad Univ, Beijing 100049, Peoples R China 2.Western Michigan Univ, Dept Chem, Kalamazoo, MI 49008 USA |
| 推荐引用方式 GB/T 7714 | Li, Haixia,Zhao, Lili,Lu, Gang,et al. Insight into the relative reactivity of "frustrated lewis pairs" and stable carbenes in activating h-2 and ch4: a comparative computational study[J]. Physical chemistry chemical physics,2010,12(20):5268-5275. |
| APA | Li, Haixia,Zhao, Lili,Lu, Gang,Mo, Yirong,&Wang, Zhi-Xiang.(2010).Insight into the relative reactivity of "frustrated lewis pairs" and stable carbenes in activating h-2 and ch4: a comparative computational study.Physical chemistry chemical physics,12(20),5268-5275. |
| MLA | Li, Haixia,et al."Insight into the relative reactivity of "frustrated lewis pairs" and stable carbenes in activating h-2 and ch4: a comparative computational study".Physical chemistry chemical physics 12.20(2010):5268-5275. |
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来源：中国科学院大学
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