期刊
ORGANOMETALLICS
卷 40, 期 9, 页码 1213-1220出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.organomet.0c00710
关键词
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资金
- Polish National Agency for Academic Exchange [PPN/BEK/2018/1/00138]
- CNR through project ORCAS [DCM.AD004.063.001]
- COST Action [CA15106 CHAOS]
- Austrian Science Fund (FWF) [P 33016-N]
- Fundacao para a Ciencia e Tecnologia [UIDB/00100/2020]
The catalytic reduction of carbon dioxide using a non-precious-metal precatalyst is efficient and selective in forming formate under mild conditions. Mechanistic insight into the catalytic reaction is provided by means of density functional theory calculations.
The catalytic reduction of carbon dioxide is a process of growing interest for the use of this simple and abundant molecule as a renewable building block in C1-chemical synthesis and for hydrogen storage. The well-defined, bench-stable alkylcarbonyl Mn(I) bis(phosphine) complex fac-[Mn(CH2CH2CH3)(dippe)(CO)(3)] [dippe = 1,2-bis(diisopropylphosphino)-ethane] was tested as an efficient and selective non-precious-metal precatalyst for the hydrogenation of CO, to formate under mild conditions (75 bar total pressure, 80 degrees C), in the presence of a Lewis acid co-catalyst (LiOTf) and a base (DBU). Mechanistic insight into the catalytic reaction is provided by means of density functional theory (DFT) calculations.
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