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
相关论文
共 50 条
  • [21] Methylidene and hydrazone complexes of the cluster family:: Cp3′M3(CO)2(CH2) (M = Co, Rh, Ir)
    Försterling, FH
    Barnes, CE
    JOURNAL OF ORGANOMETALLIC CHEMISTRY, 2001, 617 (01) : 561 - 570
  • [22] PHOTOCHEMISTRY OF (ETA-5-C5R5)M(CO)2 (M = CO, RH, IR R = H, CH3) COMPLEXES IN HYDROCARBON SOLUTION - MECHANISM OF C-H BOND ACTIVATION
    LEES, AJ
    MARX, DE
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1988, 195 : 297 - INOR
  • [23] SOME REACTIONS OF TRANSITION-METAL COMPLEXES CONTAINING UNSATURATED LIGANDS WITH M-C(SP) OR M-C(SP2) BONDS
    BRUCE, MI
    PURE AND APPLIED CHEMISTRY, 1986, 58 (04) : 553 - 560
  • [24] REVERSIBLE CO2 FIXATION BY AMINO COMPLEXES OF CU(II)
    BOGUSLAVSKII, EG
    SHKLYAEV, AA
    MAKSIMOV, NG
    ALAUDINOVA, ZM
    KOLOMNIKOV, IS
    ANUFRENKO, VF
    BULLETIN OF THE ACADEMY OF SCIENCES OF THE USSR DIVISION OF CHEMICAL SCIENCE, 1980, 29 (06): : 857 - 859
  • [25] FT-IR spectroscopic study of M(Cyclopentanone)2Ni(CN)4 complexes (M = Ni, Cd and Co)
    Kartal, Z
    Ölmez, A
    ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, 2005, 60 (07): : 537 - 540
  • [26] Investigating CO2 Sorption in SIFSIX-3-M (M = Fe, Co, Ni, Cu, Zn) through Computational Studies
    Forrest, Katherine A.
    Pham, Tony
    Elsaidi, Sameh K.
    Mohamed, Mona H.
    Thallapally, Praveen K.
    Zaworotko, Michael J.
    Space, Brian
    CRYSTAL GROWTH & DESIGN, 2019, 19 (07) : 3732 - 3743
  • [27] Synthesis and properties of μ-oxamido heterobinuclear Cu(II)-M(II) complexes (M = Ni, Co, Cu, Mn)
    Xu, JY
    Li, XY
    Zhao, J
    Zhao, QH
    Jiang, ZH
    Liao, DZ
    SYNTHESIS AND REACTIVITY IN INORGANIC AND METAL-ORGANIC CHEMISTRY, 2001, 31 (06): : 963 - 971
  • [28] Formation of Delocalized Linear M-B-M Covalent Bonds: A Combined Experimental and Theoretical Study of BM2(CO)8 + (M = Co, Rh, Ir) Complexes
    Hu, Jin
    Xing, Xiaopeng
    Wang, Xuefeng
    INORGANIC CHEMISTRY, 2024, 63 (29) : 13459 - 13467
  • [29] Chemical bonding in “early–late” transition metal complexes [(H2N)3M–M′(CO)4] (M = Ti, Zr, Hf; M′ = Co, Rh, Ir)
    Andreas Krapp
    Gernot Frenking
    Theoretical Chemistry Accounts, 2010, 127 : 141 - 148
  • [30] Optically active rhodium and iridium C60 complexes containing the enantiomeric ligand (+)DIOP: (η2-C60)MH(CO)[(+)DIOP] (M = Rh, Ir)
    Tsikalova, Marina V.
    Zheludkov, Sergei V.
    Vorontsov, Evgenii I.
    Bashilov, Vasily V.
    Babievskii, Kirill K.
    Sokolov, Viatcheslav I.
    Novikov, Yurii N.
    MENDELEEV COMMUNICATIONS, 2011, 21 (05) : 256 - 258
12345