The Mechanism of CO2 Insertion into Iridium(I) Hydroxide and Alkoxide Bonds: A Kinetics and Computational Study

Truscott Byron J.; Kruger Hedi; Webb Paul B.; Buehl Michael; Nolan Steven P.

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The Mechanism of CO2 Insertion into Iridium(I) Hydroxide and Alkoxide Bonds: A Kinetics and Computational Study

机译：CO 2插入氢氧化铱和醇键的机理：动力学和计算研究

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The facile insertion of CO2 into iridium(I) hydroxide, alkoxide, and amide bonds was recently reported. In particular, [Ir(cod)(IiPr)(OH)] (IiPr=1,3-bis(isopropyl) imidazol-2-ylidene) reacted with CO2 in solution and in the solid state in a matter of minutes to give the novel [{Ir(cod)(IiPr)}(2)(mu-kappa O-1:kappa O-2,O-CO3)] complex. In the present study, this reaction is probed using kinetics and theoretical studies, which enabled us to analyse its facile nature and to fully elucidate the reaction mechanism with excellent correlation between the two methods.

机译：最近报道了将CO 2容易地插入到氢氧化铱，醇盐和酰胺键中。特别是，[Ir（cod）（IiPr）（OH）]（IiPr = 1,3-双（异丙基）咪唑-2-亚烷基）在溶液中和固态下在几分钟内与CO2反应，得到新型[{Ir（cod）（IiPr）}（2）（mu-kappa O-1：kappa O-2，O-CO3）复合物。在本研究中，使用动力学和理论研究来探讨该反应，这使我们能够分析其简便性并充分阐明两种方法之间具有极好的相关性的反应机理。

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《Chemistry: A European journal》 |2015年第18期|共6页
作者
Truscott Byron J.; Kruger Hedi; Webb Paul B.; Buehl Michael; Nolan Steven P.;
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正文语种 eng
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carbon dioxide; iridium; kinetics; mechanistic studies; thermodynamics;

机译：二氧化碳;铱;动力学;力学研究;热力学;

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1. The Mechanism of CO2 Insertion into Iridium(I) Hydroxide and Alkoxide Bonds: A Kinetics and Computational Study [J] . Truscott Byron J., Kruger Hedi, Webb Paul B., Chemistry: A European journal . 2015,第18期

机译：CO 2插入氢氧化铱和醇键的机理：动力学和计算研究
2. Computational studies of reactions of insertion of rhodium(I) and iridium(I) into N-H, N-CH_3, and NCH_2-H bonds of the diarylamine-based PNP pincer ligands [J] . Surawatanawong P., Ozerov O.V. Organometallics . 2011,第11期

机译：铑（I）和铱（I）插入基于二芳基胺的PNP钳型配体的N-H，N-CH_3和NCH_2-H键中的反应的计算研究
3. Computational studies of reactions of insertion of rhodium(I) and iridium(I) into N-H, N-CH_3, and NCH_2-H bonds of the diarylamine-based PNP pincer ligands [J] . Surawatanawong P., Ozerov O.V. Organometallics . 2011,第11期

机译：铑（I）和铱（I）插入基于二芳基胺的PNP钳型配体的N-H，N-CH_3和NCH_2-H键中的反应的计算研究
4. Study of the diffusional mechanisms involved in the kinetic separation of CO2 and CH4 on a Carbon Molecular Sieve adsorbent [C] . Lomig HAMON, Clement GAReNAUX, Guy DE WEIRELD Annual World Conference on Carbon . 2015

机译：CO2和CH4在碳分子筛吸附剂上的动力学分离的扩散机制研究
5. Computational and electrochemical studies of small molecule functionalization: From ruthenium centered CO2 activation to iridium-catalyzed C-H amination. [D] . Sprowl, Mark Allen. 2016

机译：小分子功能化的计算和电化学研究：从以钌为中心的CO2活化到铱催化的C-H胺化。
6. Surprisingly facile CO2 insertion into cobalt alkoxide bonds: A theoretical investigation [O] . Willem K Offermans, Claudia Bizzarri, Walter Leitner, 2015

机译：令人惊讶的是二氧化碳容易插入烷氧基钴键中：理论研究
7. The mechanism of CO2 insertion into iridium(I) hydroxide and alkoxide bonds : a kinetics and computational study [O] . Truscott Byron J, Kruger Hedi, Webb Paul B, 2015

机译：CO2插入铱（I）氢氧化物和醇盐键的机理：动力学和计算研究
8. Kinetic and Thermodynamic Study of the Reversible C-H Insertion/Elimination of Alkanes at Iridium [R] . Buchanan, J. M. 1985

机译：铱中可逆C-H插入/消除烷烃的动力学和热力学研究

The Mechanism of CO2 Insertion into Iridium(I) Hydroxide and Alkoxide Bonds: A Kinetics and Computational Study

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