Nonheme iron-oxo and -superoxo reactivities: O-2 binding and spin inversion probability matter
文献类型：期刊论文
| 作者 | Cho, Kyung-Bin3; Chen, Hui4; Janardanan, Deepa1,2; de Visser, Sam P.5,6; Shaik, Sason1,2; Nam, Wonwoo3 |
| 刊名 | CHEMICAL COMMUNICATIONS
 |
| 出版日期 | 2012-02-21 |
| 卷号 | 48期号:16页码:2189-2191 |
| ISSN号 | 1359-7345 |
| DOI | 10.1039/c2cc17610f |
| 英文摘要 | DFT calculated barriers for C-H activation of 1,4-cyclohexadiene by nonheme iron(IV)-oxo and iron(III)-superoxo species show that the experimental trends can be explained if the spin inversion probability of the TMC iron(IV)-oxo is assumed to be poor. Also, the TMC iron(III)-superoxo reaction proceeds with an endothermic O-2-binding energy followed by an intrinsically reactive quintet state. |
| 语种 | 英语 |
| WOS记录号 | WOS:000300533500005 |
| 出版者 | ROYAL SOC CHEMISTRY |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/47245]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Shaik, Sason |
| 作者单位 | 1.Hebrew Univ Jerusalem, Inst Chem, IL-91904 Jerusalem, Israel 2.Hebrew Univ Jerusalem, Lise Meitner Minerva Ctr Computat Quantum Chem, IL-91904 Jerusalem, Israel 3.Ewha Womans Univ, Dept Bioinspired Chem, Seoul 120750, South Korea 4.Chinese Acad Sci, Inst Chem, CAS Key Lab Photochem, Beijing 100080, Peoples R China 5.Univ Manchester, Manchester Interdisciplinary Bioctr, Manchester, Lancs, England 6.Univ Manchester, Sch Chem Engn & Analyt Sci, Manchester, Lancs, England |
| 推荐引用方式 GB/T 7714 | Cho, Kyung-Bin,Chen, Hui,Janardanan, Deepa,et al. Nonheme iron-oxo and -superoxo reactivities: O-2 binding and spin inversion probability matter[J]. CHEMICAL COMMUNICATIONS,2012,48(16):2189-2191. |
| APA | Cho, Kyung-Bin,Chen, Hui,Janardanan, Deepa,de Visser, Sam P.,Shaik, Sason,&Nam, Wonwoo.(2012).Nonheme iron-oxo and -superoxo reactivities: O-2 binding and spin inversion probability matter.CHEMICAL COMMUNICATIONS,48(16),2189-2191. |
| MLA | Cho, Kyung-Bin,et al."Nonheme iron-oxo and -superoxo reactivities: O-2 binding and spin inversion probability matter".CHEMICAL COMMUNICATIONS 48.16(2012):2189-2191. |
入库方式： OAI收割
来源：化学研究所
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