How easy is CO2 fixation by M-C bond containing complexes (M = Cu, Ni, Co, Rh, Ir)?

被引：20
|
作者：
Vummaleti, Sai V. C. [1 ]
Talarico, Giovanni [2 ]
Nolan, Steven P. [3 ]
Cavallo, Luigi [1 ]
Poater, Albert [4 ,5 ]
机构：
[1] King Abdullah Univ Sci & Technol, Phys Sci & Engn Div, KAUST Catalysis Ctr, Thuwal 239556900, Saudi Arabia
[2] Univ Naples Federico II, Dipartimento Sci Chim, I-80126 Naples, Italy
[3] King Saud Univ, Coll Sci, Dept Chem, Riyadh 11451, Saudi Arabia
[4] Univ Girona, Inst Quim Computac & Catalisi, Girona 17071, Catalonia, Spain
[5] Univ Girona, Dept Quim, Girona 17071, Catalonia, Spain
来源：
ORGANIC CHEMISTRY FRONTIERS | 2016年 / 3卷 / 01期
关键词：
DIOXIDE COORDINATION CHEMISTRY; CARBON-DIOXIDE; ATMOSPHERIC CO2; MOLECULAR-STRUCTURE; HYDROXO COMPLEXES; SUPPORTED NICKEL; METAL-COMPLEXES; BASIS-SETS; INSERTION; REACTIVITY;
D O I：
10.1039/c5qo00281h
中图分类号：
O62 [有机化学];
学科分类号：
070303 ; 081704 ;
摘要：
A comparison between different M-C bonds (M = Cu(I), Ni(II), Co(I), Rh(I) and Ir(I)) has been reported by using density functional theory (DFT) calculations to explore the role of the metal in the fixation or in-corporation of CO2 into such complexes. The systems investigated are various metal based congeners of the Ir-complex 8 [(cod)((IPr)-Pr-i)Ir-CCPh], with a ligand scaffold based on cod and (IPr)-Pr-i ligands (cod = 1,5-cyclo-octadiene; (IPr)-Pr-i = 1,3-bis(isopropyl)imidazol-2-ylidene). The results of this study show that the calculated CO2 insertion barriers follow the trend: Cu(I) (20.8 kcal mol(-1)) < Rh(I) (30.0 kcal mol(-1)) < Co(I) (31.3 kcal mol(-1)) < Ir(I) (37.5 kcal mol(-1)) < Ni(II) (45.4 kcal mol(-1)), indicating that the Cu(I) based analogue is the best CO2 fixer, while Ni(II) is the worst in the studied series.
引用
收藏
页码：19 / 23
页数：5
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