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

页码：19 / 23

页数：5

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