Catalytic Hydrogenation of CO2 by Manganese Complexes: Role of pi-Acceptor Ligands

Rawat Kuber Singh; Mahata Arup; Choudhuri Indrani; Pathak Biswarup

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Catalytic Hydrogenation of CO2 by Manganese Complexes: Role of pi-Acceptor Ligands

机译：锰配合物对CO2的催化加氢作用：π受体配体的作用

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We have carried out computational studies on the CO2 hydrogenation reaction catalyzed by three different Mn-based complexes (Mn1, Mn2, and Mn3) to understand the role of sigma-donor (PMe3) and pi-acceptor (CO) character of the ligands. Further, the role of a different set of sigma-donor and pi-acceptor ligands is studied as the studied CO (pi-acceptor and PMe3 (sigma-donor) ligands have the differences not only in electronic properties but also in steric effects. Here, we find that the sigma-donor ligands (PMe3/PH3) favor the hydride transfer, whereas the pi-acceptor ligands (CO/PF3) favor the heterolytic H-2-cleavege. The energy profile diagram shows that the hydride transfer is the rate-determining step when the CO2 hydrogenation reaction is catalyzed by a Mn-complex containing sigma-donor (PMe3/PH3) and pi-acceptor (CO/PF3) ligands.

机译：我们已经对由三种不同的基于Mn的配合物（Mn1，Mn2和Mn3）催化的CO2加氢反应进行了计算研究，以了解配体的σ-给体（PMe3）和pi-受体（CO）特性。此外，由于所研究的CO（pi受体和PMe3（sigma-donor）配体不仅在电子性质上，而且在空间效应上都有差异，因此还研究了另一组不同的sigma-donor和pi-acceptor配体的作用。，我们发现σ-供体配体（PMe3 / PH3）有利于氢化物转移，而pi-受体配体（CO / PF3）有利于杂合H-2-裂解。速率决定步骤，其中CO2加氢反应是通过含有σ-供体（PMe3 / PH3）和pi-受体（CO / PF3）配体的Mn络合物催化的。

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《The journal of physical chemistry, C. Nanomaterials and interfaces》 |2016年第30期|共11页
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Rawat Kuber Singh; Mahata Arup; Choudhuri Indrani; Pathak Biswarup;
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1. Catalytic Hydrogenation of CO2 by Manganese Complexes: Role of pi-Acceptor Ligands [J] . Rawat Kuber Singh, Mahata Arup, Choudhuri Indrani, The journal of physical chemistry, C. Nanomaterials and interfaces . 2016,第30期

机译：锰配合物对CO2的催化加氢作用：π受体配体的作用
2. Catalytic Formic Acid Dehydrogenation and CO2 Hydrogenation Using Iron (PNP)-P-R Pincer Complexes with Isonitrile Ligands [J] . Curley Julia B., Smith Nicholas E., Bernskoetter Wesley H., Organometallics . 2018,第21期

机译：使用铁（PNP）-P-R钳子配合物用异腈配体催化甲酸脱氢和CO2氢化
3. Rhenium and Manganese Complexes Bearing Amino-Bis(phosphinite) Ligands: Synthesis, Characterization, and Catalytic Activity in Hydrogenation of Ketones [J] . Haoran Li, Duo Wei, Antoine Bruneau-Voisine, Organometallics . 2018,第8期

机译：铼和锰配合物轴承氨基 - 双（磷酸盐）配体：酮氢化的合成，表征和催化活性
4. Reactions of pi-Allyl(amidinato) Complexes of Tungsten and Molybdenum with pi-Acceptor Ligands [C] . Kenichi Ogata, Yoshitaka Yamaguchi, Takashi Ito Symposium on Organometallic Chemistry . 2004

机译：钨（氨基氨基）与Pi-Conceptoror配体的钨和钼复合物的反应
5. Development of Polypyridyl Pyrazolate-Bridging Dinucleating Ligands Containing Hydrogen-Bond Donors: Synthesis, Structure, and Reactivity of the Corresponding Manganese, Iron and Cobalt Complexes [D] . Ng, Kwanyi. 2012

机译：含有氢键供体的聚吡啶吡吡吡唑酯桥桥桥接配体：相应锰，铁和钴络合物的合成，结构和反应性
6. Metal vs. ligand protonation and the alleged proton-shuttling role of the azadithiolate ligand in catalytic H2 formation with FeFe hydrogenase model complexes [O] . Alexander Aster, Shihuai Wang, Mohammad Mirmohades, 2019

机译：金属与配体的质子化以及氮杂二硫代盐配体在FeFe氢化酶模型配合物催化H2形成中的质子穿梭作用
7. Computational insights into the catalytic role of the functional groups in Hydrogenation of CO2 with Manganese Complexes: A DFT study [O] . Trung Nguyen Duc, Huy Dao Xuan, Loc Ho Huu, 2020

机译：用锰配合物氢化官能团催化作用的计算见解：DFT研究
8. Ligand-Centered Electron-Transfer Redox Processes for Manganese, Iron, and Cobalt Complexes in Relation to Selected Catalytic Systems. [R] . Richert, S. A. 1989

机译：与选定的催化体系相关的锰，铁和钴配合物的配体中心电子转移氧化还原过程。

Catalytic Hydrogenation of CO2 by Manganese Complexes: Role of pi-Acceptor Ligands

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