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Extensive TDDFT calculations with various combinations of functionals are carried out to compute low-lying excited states of ferrocene. The combined functional and basis set approach TD-PBE0/6-311++G(d,p) is found to be well-behaved in the calculation of excited states. This choice of functional/basis set can give correct ground-state geometries, excitation energies, absorption spectra, and correct symmetry sequence of low level unoccupied molecular orbitals. This method is applied to the calculation of excitation energies of bis(benzene)chromium and four derivatives of ferrocene and the results are accurate within 0.3 eV. The current study implies that the combination TD-PBE0/6-311++G(d,p) can be used to compute excited state properties of other transition metal complexes.

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Reference:
Iron Catalysis in Organic Synthesis | Chemical Reviews,
Iron Catalysis in Organic Synthesis: A Critical Assessment of What It Takes To Make This Base Metal a Multitasking Champion

 

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A new series of donor-bridge-acceptor (D-B-A) compounds consisting of pi-conjugated oligofluorene (oFL) bridges between a ferrocene (Fc) electron-donor and a fullerene (C60) electron-acceptor have been synthesized. In addition to varying the length of the bridge (i.e., mono- and bi-fluorene derivatives), four different ways of linking ferrocene to the bridge have been examined. The Fc moiety is linked to oFL: 1) directly without any spacer, 2) by an ethynyl linkage, 3) by a vinylene linkage, and 4) by a p-phenylene unit. The electronic interactions between the electroactive species have been characterized by cyclic voltammetry, absorption, fluorescence, and transient absorption spectroscopy in combination with quantum chemical calculations. The calculations reveal exceptionally close energy-matching between the Fc and the oFL units, which results in strong electronic-coupling. Hence, intramolecular charge-transfer may easily occur upon exciting either the oFLs or Fcs. Photoexcitation of Fc-oFL-C60 conjugates results in transient radical-ion-pair states. The mode of linkage of the Fc and FL bridge has a profound effect on the photophysical properties. Whereas intramolecular charge-separation is found to occur rather independently of the distance, the linker between Fc and oFL acts (at least in oFL) as a bottleneck and significantly impacts the intramolecular charge-separation rates, resulting in beta values between betaCS 0.08 and 0.19 A-1. In contrast, charge recombination depends strongly on the electron-donor-acceptor distance, but not at all on the linker. A value of betaCR (0.35±0.01 A-1) was found for all the systems studied. Oligofluorenes prove, therefore, to be excellent bridges for probing how small structural variations affect charge transport in D-B-A systems. Finely tuned transfer: Chemical modification of the oligo-fluorene linkers between Fc and C60 units enables fine-tuning of photoinduced charge-transfer processes in new donor-bridge-acceptor conjugates (see illustration). Copyright

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Reference:
Iron Catalysis in Organic Synthesis | Chemical Reviews,
Iron Catalysis in Organic Synthesis: A Critical Assessment of What It Takes To Make This Base Metal a Multitasking Champion

 

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Irreversible inhibitors are therefore the equivalent of poisons in heterogeneous catalysis. Safety of 1,1′-Diacetylferrocene, Enzyme inhibitors cause a decrease in the reaction rate of an enzyme-catalyzed reaction by binding to a specific portion of an enzyme and thus slowing or preventing a reaction from occurring. In a patent,Which mentioned a new discovery about 1273-94-5

The conversion of acetylferrocene or diacetylferrocene into ethynylferrocene 1 or diethynylferrocene 4, respectively, is achieved in good yield in a one-pot synthesis using Negishi’s reagent.The diethynylferrocene is isolated as its trimethylsilylderivative 5.The complexes 1 and 5 undergo various nucleophilic substitution reactions, resulting in new ferrocenyl derivatives.

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Reference:
Iron Catalysis in Organic Synthesis | Chemical Reviews,
Iron Catalysis in Organic Synthesis: A Critical Assessment of What It Takes To Make This Base Metal a Multitasking Champion

 

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A multicomponent multicatalyst reaction (MC)2R for constructing fully substituted 1,2,3-triazoles is reported. An application of chemoselectivity and latent catalysis in a sequence of multicatalytic reactions confers control over a number of undesired processes, where all of the reagents coexist in the same reaction vessel. The sequence of a chemoselective copper-catalyzed azide alkyne cycloaddition followed by a palladium/copper-catalyzed Sonogashira cross-coupling afforded 1,2,3-triazoles regioselectively with good to high yields and a broad scope.

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Reference:
Iron Catalysis in Organic Synthesis | Chemical Reviews,
Iron Catalysis in Organic Synthesis: A Critical Assessment of What It Takes To Make This Base Metal a Multitasking Champion

 

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Reference of 1273-86-5, The reactant in an enzyme-catalyzed reaction is called a substrate. Enzyme inhibitors cause a decrease in the reaction rate of an enzyme-catalyzed reaction. 1273-86-5, Name is Ferrocenemethanol, molecular weight is 206.99. belongs to iron-catalyst compound, In an Conference Paper,once mentioned of 1273-86-5

Since its inception a decade ago, sol-gel encapsulation has opened up an intriguing new way to immobilize biological materials. An array of substances, including catalytic antibodies, DNA, RNA, antigens, live bacterial, fungal, plant and animal cells, and whole protozoa, have been encapsulated in silica, metal-oxide, organosiloxane and hybrid sol-gel polymers. The advantages of these ‘living ceramics’ might give them applications as optical and electrochemical sensors, diagnostic devices, catalysts, and even bioartificial organs. With rapid advances in sol-gel precursors, nanoengineered polymers, encapsulation protocols and fabrication methods, this technology promises to revolutionize bioimmobilization. Copyright (C) 2000 Elsevier Science Ltd.

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Reference:
Iron Catalysis in Organic Synthesis | Chemical Reviews,
Iron Catalysis in Organic Synthesis: A Critical Assessment of What It Takes To Make This Base Metal a Multitasking Champion

 

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Related Products of 1271-51-8, hemistry, like all the natural sciences, begins with the direct observation of nature— in this case, of matter. In a document type is Article, molecular formula is C12H3Fe, molecular weight is 203, and a compound is mentioned, 1271-51-8, Vinylferrocene, introducing its new discovery.

The stereochemistry of two processes, viz., alpha-ferrocenylalkylation of indazole with optically active S-(+)-1-ferrocenylethanol and the thermal rearrangement of S-(+)-2-N-(ferrocenylethyl)indazole into S-(+)-1-N- (ferrocenylethyl)indazole, was studied. Both reactions proceed stereoselectively.

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Reference:
Iron Catalysis in Organic Synthesis | Chemical Reviews,
Iron Catalysis in Organic Synthesis: A Critical Assessment of What It Takes To Make This Base Metal a Multitasking Champion

 

Archives for Chemistry Experiments of 1,1′-Ferrocenedicarboxaldehyde

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In heterogeneous catalysis, catalysts provide a surface to which reactants bind in a process of adsorption. In homogeneous catalysis, catalysts are in the same phase as the reactants. Recommanded Product: 1,1′-Ferrocenedicarboxaldehyde. Catalysts allow a reaction to proceed via a pathway that has a lower activation energy than the uncatalyzed reaction. Introducing a new discovery about 1271-48-3, Name is 1,1′-Ferrocenedicarboxaldehyde

The zinc complex [PhP(S)(NMeNH2)2]ZnCl2 (2), cleanly obtained by reaction of the phosphodihydrazide PhP(S)(NMeNH2)2 (1) with ZnCl2, is a good reagent in producing new polymetallic compounds by condensation reaction with aldehydes. The reaction of 2 with terephthalaldehyde (3) in a 2/1 or 1/1 stoichiometry leads selectively to the acyclic zinc compound [C6H4-1,4-(CH=NNMePhP(S)NMeNH2)2][ZnCl2]2 (6) or to the macrocyclic zinc complex [PhP(S)C6H4-1,4-(CH=NNMe)2]2[ZnCl2]2 (7). Reaction of compound 2 with 2 equiv of ferrocenecarbaldehyde affords the zinc-iron phosphodihydrazone complex [PhP(S)(NMeN=CHC5H4FeCp)2]ZnCl2 (8) whose structure has beendetermined by X-ray crystallography. Crystal data: triclinic P1-, with a = 12.798(1) A, b = 14.639(2) A, c = 11.744(2) A, alpha =111.74(1)°, beta = 115.92(1)°, gamma = 68.36(1)°, V = 1780.9 A**3, Z = 2; R = 0.037, Rw = 0.044 for 3345 observations and 448 variable parameters. In this neutral trimetallic complex, the Zn(II) center adopts a pseudotetrahedral geometry. This structure is characterized by a five-membered ring with the Zn(II) bonded to the S atom and to one of the N atoms of the phosphodihydrazone ligand PhP(S)(NMeN=CHC5H4FeCp)2 (9). Variable-temperature NMR investigations of 8 show that 9 can act as a hemilabile ligand toward ZnCl2 through an exchange process between the two hydrazone arms in solution. Electrochemical study ofcomplex 8, when compared to the ferrocenyl ligand 9, shows that ZnCl2 complexation induces a shift of 80 mV toward a more anodic potential. Reaction of 2 with the ferrocene-1,1′-dicarbaldehyde also produces the bisferrocenyl dizinc macrocycle [Fe(C5H4CH=NNMePhP(S)NMeN=CHC5H4)2Fe][ZnCl2]2 (10).

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Reference:
Iron Catalysis in Organic Synthesis | Chemical Reviews,
Iron Catalysis in Organic Synthesis: A Critical Assessment of What It Takes To Make This Base Metal a Multitasking Champion

 

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A mononuclear non-heme Mn(III)-aqua complex, [(dpaq)MnIII(OH2)]2+ (1, dpaq = 2-[bis(pyridin-2-ylmethyl)]amino-N-quinolin-8-yl-acetamidate), is capable of conducting hydrogen atom transfer (HAT) reactions much more efficiently than the corresponding Mn(III)-hydroxo complex, [(dpaq)MnIII(OH)]+ (2); the high reactivity of 1 results from the positive one-electron reduction potential of 1 (Ered vs SCE = 1.03 V), compared to that of 2 (Ered vs SCE = -0.1 V). The HAT mechanism of 1 varies between electron transfer followed by proton transfer and one-step concerted proton-coupled electron transfer, depending on the one-electron oxidation potentials of substrates. To the best of our knowledge, this is the first example showing that metal(III)-aqua complex can be an effective H-atom abstraction reagent.

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Reference:
Iron Catalysis in Organic Synthesis | Chemical Reviews,
Iron Catalysis in Organic Synthesis: A Critical Assessment of What It Takes To Make This Base Metal a Multitasking Champion

 

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The invention discloses a method of synthesizing N – alkyl amide. In the reaction container, joins the nitrile , gold complex of a transition metal catalyst, solvent tetrahydrofuran andH2O;reaction mixture in130-140oCfew hours after the reaction, cooling to room temperature, vacuum pressure to remove the solvent; to the compounders alcoholic, alkali, a complex of the transition metal catalyst iridium , toluene solvent, reaction mixture in130oCafter the reaction for several hours, then through the column separation, to obtain a target compound. the nitrile embarks commercialization of the invention, the with the participation of a transition metal catalyst, hydrolyzed, to produce the amide intermediate, then perform alkylation reaction of alcohol, get N – alkyl amide, the reaction exhibits three significant advantages: 1) the use of commercial nitrile and almost non-toxic alcohol as an initial raw material; 2) only generates water as a by-product of the reaction, no environmental hazards; 3) reaction atom economy is high; therefore, the reaction in accordance with the requirement of green chemistry, have broad prospects of development. (by machine translation)

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Reference:
Iron Catalysis in Organic Synthesis | Chemical Reviews,
Iron Catalysis in Organic Synthesis: A Critical Assessment of What It Takes To Make This Base Metal a Multitasking Champion

 

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The technology provided herein relates to novel variants of microbial glucose oxidase with improved properties, more specifically to polypeptides having glucose oxidase activity as their major enzymatic activity; to nucleic acid molecules encoding said glucose oxidases; vectors and host cells containing the nucleic acids and methods for producing the glucose oxidase; compositions comprising said glucose oxidase; methods for the preparation and production of such enzymes; and to methods for using such enzymes for food and feed processing, for the measurement of free glucose in clinical samples and bioreactors, and the development of miniature biofuel cells.

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Reference:
Iron Catalysis in Organic Synthesis | Chemical Reviews,
Iron Catalysis in Organic Synthesis: A Critical Assessment of What It Takes To Make This Base Metal a Multitasking Champion