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

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Vummaleti, Sai Vikrama Chaitanya
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Talarico, Giovanni
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Nolan, Steven P.
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Cavallo, Luigi
orcId Poater Teixidor, Albert​ researcherId Poater Teixidor, Albert​ scopusId Poater Teixidor, Albert​ ​
Poater Teixidor, Albert
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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 incorporation of CO2 into such complexes. The systems investigated are various metal based congeners of the Ir-complex 8 [(cod)(IiPr)Ir-CCPh], with a ligand scaffold based on cod and IiPr ligands (cod = 1,5-cyclooctadiene; IiPr = 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 ​
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