Ethene Dimerization and Hydrogenation over a Zeolite-Supported Rh(I)-Carbonyl Complex: Mechanistic Insights from DFT Modeling

ACS Catalysis ◽  
2018 ◽  
Vol 8 (10) ◽  
pp. 9836-9846 ◽  
Author(s):  
Sai V. C. Vummaleti ◽  
Alexander Genest ◽  
Nishamol Kuriakose ◽  
Notker Rösch
Keyword(s):  
Carbonyl Complex ◽  
Dft Modeling

Carbon Chain Growth by Sequential Reactions of CO and CO2 with a Transition Metal Carbonyl Complex

2018 ◽  
Author(s):  
Richard Kong ◽  
Mark Crimmin
Keyword(s):  
Transition Metal ◽  
Metal Carbonyl ◽  
Carbon Chain ◽  
Chain Growth ◽  
Carbonyl Complex ◽  
Fischer Tropsch ◽  
Carbon Chains ◽  
Sequential Coupling ◽  
Energy Economy ◽  
Sequential Reactions

<i>The formation of carbon chains by the coupling of COx (X = 1 or 2) units on transition metals is a fundamental step relevant to Fischer-Tropsch catalysis. Fischer-Tropsch catalysis produces energy dense liquid hydrocarbons from synthesis gas (CO and H2) and has been a mainstay of the energy economy since its discovery nearly a century ago. Despite detailed studies aimed at elucidating the steps of catalysis, experimental evidence for chain growth (Cn to Cn+1 ; n > 2) from the reaction of CO with metal complexes is unprecedented. In this paper, we show that carbon chains can be grown from sequential reactions of CO or CO2 with a transition metal carbonyl complex. By exploiting the cooperative effect of transition and main group metals, we document the first example of chain propagation from sequential coupling of CO units (C1 to C3 to C4), along with the first example of incorporation of CO2 into the growing carbon chain.</i><br>

scholarly journals The influence of chemical parameters on the in-situ metal carbonyl complex formation studied with the fast on-line reaction apparatus (FORA)

2021 ◽  
Vol 109 (4) ◽  
pp. 243-260 ◽  
Author(s):  
Yves Wittwer ◽  
Robert Eichler ◽  
Dominik Herrmann ◽  
Andreas Türler
Keyword(s):  
Metal Carbonyl ◽  
Ambient Air ◽  
Single Atom ◽  
Carbonyl Complex ◽  
Carbonyl Complexes ◽  
On Line ◽  
Carrier Gases ◽  
And Performance ◽  
Atom Chemistry

Abstract A new setup named Fast On-line Reaction Apparatus (FORA) is presented which allows for the efficient investigation and optimization of metal carbonyl complex (MCC) formation reactions under various reaction conditions. The setup contains a 252Cf-source producing short-lived Mo, Tc, Ru and Rh isotopes at a rate of a few atoms per second by its 3% spontaneous fission decay branch. Those atoms are transformed within FORA in-situ into volatile metal carbonyl complexes (MCCs) by using CO-containing carrier gases. Here, the design, operation and performance of FORA is discussed, revealing it as a suitable setup for performing single-atom chemistry studies. The influence of various gas-additives, such as CO2, CH4, H2, Ar, O2, H2O and ambient air, on the formation and transport of MCCs was investigated. O2, H2O and air were found to harm the formation and transport of MCCs in FORA, with H2O being the most severe. An exception is Tc, for which about 130 ppmv of H2O caused an increased production and transport of volatile compounds. The other gas-additives were not influencing the formation and transport efficiency of MCCs. Using an older setup called Miss Piggy based on a similar working principle as FORA, it was additionally investigated if gas-additives are mostly affecting the formation or only the transport stability of MCCs. It was found that mostly formation is impacted, as MCCs appear to be much less sensitive to reacting with gas-additives in comparison to the bare Mo, Tc, Ru and Rh atoms.

New conjugated organic matrix-carbon nanotube functionalization: DFT modeling and spectroscopic analysis

2020 ◽  
Vol 136 ◽  
pp. 109131
Author(s):  
H. Bouazizi ◽  
A. Mabrouk ◽  
M.B. Braiek ◽  
T. Mestiri ◽  
K. Alimi
Keyword(s):  
Carbon Nanotube ◽  
Spectroscopic Analysis ◽  
Organic Matrix ◽  
Dft Modeling

scholarly journals Spin-polarised DFT modeling of electronic, magnetic, thermal and optical properties of silicene doped with transition metals

2021 ◽  
Vol 129 ◽  
pp. 114644 ◽  
Author(s):  
Nzar Rauf Abdullah ◽  
Mohammad T. Kareem ◽  
Hunar Omar Rashid ◽  
Andrei Manolescu ◽  
Vidar Gudmundsson
Keyword(s):  
Optical Properties ◽  
Transition Metals ◽  
Dft Modeling

scholarly journals Reduction and Rearrangement of a Boron(I) Carbonyl Complex

2020 ◽  
Author(s):  
Maximilian Rang ◽  
Felipe Fantuzzi ◽  
Merle Arrowsmith ◽  
Ivo Krummenacher ◽  
Eva Beck ◽  
...  
Keyword(s):  
Carbonyl Complex

Stable one-step technetium-99m labeling of His-tagged recombinant proteins with a novel Tc(I)–carbonyl complex

10.1038/12890 ◽  
1999 ◽  
Vol 17 (9) ◽  
pp. 897-901 ◽  
Author(s):  
Robert Waibel ◽  
Roger Alberto ◽  
Jörg Willuda ◽  
Ricarda Finnern ◽  
Roger Schibli ◽  
...  
Keyword(s):  
Recombinant Proteins ◽  
Carbonyl Complex ◽  
Technetium 99M ◽  
One Step

cis-1,2-Bis(diphenylphosphino)ethen-Nickel(0)-Komplexe / cis-1,2-Bis(diphenylphosphino)ethene Nickel(0) Complexes

1993 ◽  
Vol 48 (7) ◽  
pp. 919-927 ◽  
Author(s):  
Bernd Proft ◽  
Klaus-Richard Pörschke
Keyword(s):  
Carbonyl Complex ◽  
Chelate Effect ◽  
Orange Yellow ◽  
Moderate Yield

We have studied the ligand properties of cis-Ph2PCH=CHPPh2 at nickel(0). Several homoleptic nickel(0) alkene complexes react with the twofold molecular quantity of cis-Ph2PCH=CHPPh2 to afford the red crystalline homoleptic 1:2 complex Ni(cis-Ph2PCH=CHPPh2)2 (1). The reactions of Ni(cdt) or Ni(C2H4)3 with equimolar amounts of cis-Ph2PCH=CHPPh2 yield orange-yellow crystals of the homoleptic 1:1 complex {(μ-cis-Ph2PCH=CHPPh2)Ni}n (2). Sparingly soluble 2 is presumably oligomeric with the (PCH=CHP)Ni moiety π-bonded to another nickel(0) center. The π bridges are rather stable and are only cleaved by strong π acceptors. For example, 2 reacts with CO to yield the known carbonyl complex (cis-Ph2PCH=CHPPh2)Ni(CO)2 (3). In contrast to the above synthesis of 2, the 1:1 reaction of Ni(cod)2 with cis-Ph2PCH=CHPPh2 affords orange-red crystals of the alkene complex (cis-Ph2PCH = CHPPh2)Ni(cod) - THF (4) in moderate yield. Ni(1,5-hexadiene)2 reacts readily with cis-Ph2PCH=CHPPh2 (1:1) to give yellow (cis-Ph2PCH=CHPPh2)Ni(rac-η2,η2-C6H10) (5, 77%), which exhibits a fluxional diene coordination. That these thermally labile alkene complexes are formed at all, is ascribed to the chelate effect of the dienes. From the reaction of 2, 4 or 5 with ethyne, yellow microcrystals of (cis-Ph2PCH = CHPPh2)Ni(C2H2) · Et2O (6) are obtained.

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