Tag: M.W:300-400

1293-65-8, The reaction rate of a catalyzed reaction is faster than the reaction rate of the uncatalyzed reaction at the same temperature.1293-65-8, Name is 1,1′-Dibromoferrocene, molecular formula is C10Br2Fe. In a Article, authors is Siemeling£¬once mentioned of 1293-65-8

1,1?-Di(arylamino)ferrocenes. A new family of privileged [N,N] ligands with tunable steric control for applications in homogeneous organometallic catalysis and coordination chemistry

Fe[(C5H4)NHPh]2 (2a) was prepared from 1,1?-dibromoferrocene and N-phenylacetamide by an Ullmann reaction and subsequent basic solvolysis of the coupling product Fe[(C5H 4)N(COMe)Ph]2 (1a). This solvolysis failed in the case of the bulkier Fe[(C5H4)N(COMe)(2,6-Me2C 6H3)]2 (1b). Fe[(C5H 4)N(2,6-Me2C6H3)]2 (2b) and Fe[(C5H4)N(2,4,6-iPr3C6H 2)]2 (2c) were obtained by Hartwig-Buchwald type cross-coupling of 1,1?-diaminoferrocene with the respective aryl bromide.

1,1?-Di(arylamino)ferrocenes. A new family of privileged [N,N] ligands with tunable steric control for applications in homogeneous organometallic catalysis and coordination chemistry

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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

 

1293-65-8, In heterogeneous catalysis, the catalyst is in a different phase from the reactants. At least one of the reactants interacts with the solid surface in a physical process called adsorption in such a way. 1293-65-8, name is 1,1′-Dibromoferrocene. In an article£¬Which mentioned a new discovery about 1293-65-8

Trans Influence on the Rate of Reductive Elimination. Reductive Elimination of Amines from Isomeric Arylpalladium Amides with Unsymmetrical Coordination Spheres

To determine the trans effect on the rates of reductive eliminations from arylpalladium(II) amido complexes, the reactions of arylpalladium amido complexes bearing symmetrical and unsymmetrical DPPF (DPPF = bis(diphenylphosphino)ferrocene) derivatives were studied. THF solutions of LPd(Ar)(NMeAr?) (L = DPPF, DPPF-OMe, DPPF-CF3, DPPF-OMe,Ph, DPPF-Ph,CF3, and DPPF-OMe,CF3; Ar = C6H 4-4-CF3; Ar? = C6H4-4-CH 3, Ph, and C6H4-4-OMe) underwent C-N bond forming reductive elimination at -15 C to form the corresponding N-methyldiarylamine in high yield. Complexes ligated by symmetrical DPPF derivatives with electron-withdrawing substituents on the DPPF aryl groups underwent reductive elimination faster than complexes ligated by symmetrical DPPF derivatives with electron-donating substituents on the ligand aryl groups. Studies of arylpalladium amido complexes containing unsymmetrical DPPF ligands revealed several trends. First, the complex with the weaker donor trans to nitrogen and the stronger donor trans to the palladium-bound aryl group underwent reductive elimination faster than the regioisomeric complex with the stronger donor trans to nitrogen and the weaker donor trans to the palladium-bound aryl group. Second, the effect of varying the substituents on the phosphorus donor trans to the nitrogen was larger than the effect of varying the substituents on the phosphorus donor trans to the palladium-bound aryl group. Third, the difference in rate between the isomeric arylpalladium amido complexes was similar in magnitude to the differences in rates resulting from conventional variation of substituents on the symmetric phosphine ligands. This result suggests that the geometry of the complex is equal in importance to the donating ability of the dative ligands. The ratio of the differences in rates of reaction of the isomeric complexes was similar to the relative populations of the two geometric isomers. This result and consideration of transition state geometries suggest that the reaction rates are controlled more by substituent effects on ground state stability than on transition state energies. In addition, variation of the aryl group at the amido nitrogen showed systematically that complexes with more electron-donating groups at nitrogen undergo faster reductive elimination than those with less electron-donating groups at nitrogen.

Trans Influence on the Rate of Reductive Elimination. Reductive Elimination of Amines from Isomeric Arylpalladium Amides with Unsymmetrical Coordination Spheres

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

 

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Intramolecular electron transfer in mixed-valence biferrocenium salts containing heteroatoms: Preparation, structure, and 57Fe moessbauer characteristics

A convenient new method is developed for the preparation of 1?,1?-disubstituted biferrocenes which can be oxidized with iodine to a new series of mixed-valence compounds. The X-ray structures of 1?,1?-dimethoxymethyl, 1?,1?-diethoxyl, 1?,1?-dimethyl, 1?,1?-dihydroxymethyl, 1?,1?-dibenzoyloxymethyl, 1?,1?-dimethylthio, and 1?,1?-diethylthio neutral biferrocenes and the mixed-valence 1?,1?-diethoxyl, 1?,1?-dimethyl, 1?,1?-dibenzoyloxymethyl, and 1?,1?-diphenylthio biferrocenium triiodide salts have been determined at 298 K. The rates of intramolecular electron transfer in these mixed-valence cations were estimated by variable-temperature 57Fe Moessbauer experiment.

Intramolecular electron transfer in mixed-valence biferrocenium salts containing heteroatoms: Preparation, structure, and 57Fe moessbauer characteristics

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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

 

Because a catalyst decreases the height of the energy barrier, 1293-65-8, its presence increases the reaction rates of both the forward and the reverse reactions by the same amount.1293-65-8, Name is 1,1′-Dibromoferrocene, molecular formula is C10Br2Fe. In a article£¬once mentioned of 1293-65-8

ELECTRONIC STRUCTURE OF HALOGENOFERROCENES STUDIED BY He(I) PHOTOELECTRON SPECTROSCOPY

He(I) photoelectron (PE) spectra are reported for chloroferrocene Fe(eta-C5H4Cl)(eta-C5H5) and 1,1′-dihalogenoferrocenes Fe(eta-C5H4X)2 (X=Cl, Br).The difference between the ionization potentials (IP’s) of the e2g(d) and a1g(d) level is not affected by the ring substitution.Only the splitting of the e1u(?) level of the ligand is observed in the spectra.From the magnitudes of the splittings of this level and halogen non-bonding orbitals it is concluded that there is significant mixing of iron p orbitals with the e1u(?) level.The spectrum of Fe(eta-C5H4Cl)2 indicates that there is an interaction between the non-bonding out-of-plane chlorine p orbitals.

ELECTRONIC STRUCTURE OF HALOGENOFERROCENES STUDIED BY He(I) PHOTOELECTRON SPECTROSCOPY

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

 

12180-80-2, In heterogeneous catalysis, the catalyst is in a different phase from the reactants. At least one of the reactants interacts with the solid surface in a physical process called adsorption in such a way. 12180-80-2, name is 1,1′-Dibenzoylferrocene. In an article£¬Which mentioned a new discovery about 12180-80-2

Cyclometallation of ferrocenylimines III. Regioselectivity in Hg(II) cyclometallated complexes

The synthesis and mercuration of a series of Schiff bases 1?-benzoyl-1-[(arylimino)phenylmethyl]ferrocene (aryl: a variety of substituted phenyls) have been studied. In all cases the mercuration occurred at the 2-position of the ferrocene ring. Oxygen ? mercury coordinated products were not obtained. The X-ray crystal structure of [2-chloromercurio-1-[((phenylimino)phenylmethyl)-1?-benzoyl] ferrocene 5c has been determined; this crystallizes in the monoclinic, space group P21/c with a =10.168(3), b= 16.105(3), c = 15,463(4)A, beta = 103.61(2) and Z = 4. Refinement of atomic parameters gave an R factor of 0.038 (Romega = 0.055) for 2440 unique reflections having 1>3sigma(1). The structure confirms the formation of a five-membered metallocycle on the ferrocene moiety.

Cyclometallation of ferrocenylimines III. Regioselectivity in Hg(II) cyclometallated complexes

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

 

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Synthesis of 1-[bis(trifluoromethyl)phosphine]-1′- oxazolinylferrocene ligands and their application in regio- and enantioselective Pd-catalyzed allylic alkylation of monosubstituted allyl substrates

A class of novel, easily accessible and air-stable 1-[bis(trifluoromethyl) phosphine]-1′-oxazolinylferrocene ligands has been synthesized from ferrocene. It became apparent that these ligands can be used in the regio- and enantioselective Pd-catalyzed allylic alkylation of monosubstituted allyl substrates in a highly efficient manner. Excellent regio- and enantioselectivity could be obtained for a wide range of substrates.

Synthesis of 1-[bis(trifluoromethyl)phosphine]-1′- oxazolinylferrocene ligands and their application in regio- and enantioselective Pd-catalyzed allylic alkylation of monosubstituted allyl substrates

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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

 

In heterogeneous catalysis, the catalyst is in a different phase from the reactants. 1293-65-8, At least one of the reactants interacts with the solid surface in a physical process called adsorption in such a way. 1293-65-8, name is 1,1′-Dibromoferrocene. In an article£¬Which mentioned a new discovery about 1293-65-8

Synthesis of Two Isomeric Ferrocene Phosphanylcarboxylic Acids and their PdII Complexes with and without Auxiliary ortho-Metalated C,E-Ligands (E = N and S)

Two homologous ferrocene phosphanylcarboxylic acids, viz., 1?-[(diphenylphosphanyl)methyl]ferrocene-1-carboxylic acid (HL1) and [1?-(diphenylphosphanyl)ferrocenyl]acetic acid (HL2), were synthesized and studied as ligands in PdII complexes. The addition of these hybrid donors to [PdCl2(MeCN)2] led to the bis-phosphane complexes trans-[PdCl2(HL1-kappaP)2] and trans-[PdCl2(HL2-kappaP)2]. In contrast, the reactions of HL1 and HL2 with the PdII acetylacetonate (acac) complexes [(LYC)Pd(acac)], where LYC = 2-[(dimethylamino-kappaN)methyl]phenyl-kappaC1 (LNC) and 2-[(methylthio-kappaS)methyl]phenyl-kappaC1 (LSC), proceeded under proton transfer and replacement of the acac ligand, giving rise to O,P-bridged phosphanylcarboxylate dimers [LYCPd(mu(P,O)-L1)]2 and molecular chelates [LYCPd(L2-kappa2O,P)]2, respectively. The analogous reactions involving 1?-(diphenylphosphanyl)-1-ferrocenecarboxylic acid (Hdpf) provided the macrocyclic tetramer [LNCPd(mu(P,O)-dpf)]4 and the dimer [LSCPd(mu(P,O)-dpf)]2. The reactions of HL1 with [Pd(acac)2] only led to an ill-defined, insoluble material, whereas those with HL2 produced a separable mixture of the bis-chelate complexes trans-[Pd(L2-kappa2O,P)2], cis-[Pd(L2-kappa2O,P)2], and [Pd(acac)(L2-kappa2O,P)].

Synthesis of Two Isomeric Ferrocene Phosphanylcarboxylic Acids and their PdII Complexes with and without Auxiliary ortho-Metalated C,E-Ligands (E = N and S)

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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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Prediction of the reduction potential in transition-metal containing complexes: How expensive? For what accuracy?

Accurate computationally derived reduction potentials are important for catalyst design. In this contribution, relatively inexpensive density functional theory methods are evaluated for computing reduction potentials of a wide variety of organic, inorganic, and organometallic complexes. Astonishingly, SCRF single points on B3LYP optimized geometries with a reasonably small basis set/ECP combination works quite well–B3LYP with the BS1 [modified-LANL2DZ basis set/ECP (effective core potential) for metals, LANL2DZ(d,p) basis set/LANL2DZ ECP for heavy nonmetals (Si, P, S, Cl, and Br), and 6-31G(d’) for other elements (H, C, N, O, and F)] and implicit PCM solvation models, SMD (solvation model based on density) or IEFPCM (integral equation formalism polarizable continuum model with Bondi atomic radii and alpha = 1.1 reaction field correction factor). The IEFPCM-Bondi-B3LYP/BS1 methodology was found to be one of the least expensive and most accurate protocols, among six different density functionals tested (BP86, PBEPBE, B3LYP, B3P86, PBE0, and M06) with thirteen different basis sets (Pople split-valence basis sets, correlation consistent basis sets, or Los Alamos National Laboratory ECP/basis sets) and four solvation models (SMD, IEFPCM, IPCM, and CPCM). The MAD (mean absolute deviation) values of SCRF-B3LYP/BS1 of 49 studied species were 0.263 V for SMD and 0.233 V for IEFPCM-Bondi; and the linear correlations had respectable R2 values (R2 = 0.94 for SMD and R2 = 0.93 for IEFPCM-Bondi). These methodologies demonstrate relatively reliable, convenient, and time-saving functional/basis set/solvation model combinations in computing the reduction potentials of transition metal complexes with moderate accuracy.

Prediction of the reduction potential in transition-metal containing complexes: How expensive? For what accuracy?

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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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FERROCENYLAMINE

A general method for the preparation of ferrocenylamines involves the reactions of ferrocenyl bromide, FcBr*, with the sodium salt of an amine or amide in the presence of copper(I)bromide/pyridine.The syntheses of diferrocenylphenylamine and triferrocenylamine, NFc2Ph and NFc3, respectively, are reported, and the hydrolysis of N-ferrocenyl acetamide to give ferrocenylamine, NH2Fc, is described.The system of the ferrocenyl- and/or phenyl-substituted derivatives of ammonia, NFcnX3-n (n=0-3; X=H, Ph), is characterised on the basis of mass, UV VIS and in particular of 1H and 13C NMR spectroscopic data.

FERROCENYLAMINE

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

 

Chemistry is the experimental science by definition. We want to make observations to prove hypothesis. For this purpose, we perform experiments in the lab. 1293-65-8, Name is 1,1′-Dibromoferrocene,introducing its new discovery., 1293-65-8

Acceptor-substituted ferrocenium salts as strong, single-electron oxidants: Synthesis, electrochemistry, theoretical investigations, and initial synthetic application

A series of mono- and 1,1′-diheteroatom-substituted ferrocene derivatives as well as acylated ferrocenes was prepared efficiently by a unified strategy that consists of selective mono- and 1,1′-dilithiation reactions and subsequent coupling with carbon, phosphorus, sulfur and halogen electrophiles. Chemical oxidation of the ferrocene derivatives by benzoquinone, 2,3-dichloro-5,6- dicyanobenzoquinone, AgPF6, or 2,2,6,6-tetramethyl-1-oxopiperidinium hexafluorophosphate provided the corresponding ferrocenium salts. The redox potentials of the synthesized ferrocenes were determined by cyclic voltammetry, and it was observed that all new ferrocenium salts have stronger oxidizing properties than standard ferrocenium hexafluorophosphate. An initial application of selected derivatives in an oxidative bicyclization revealed that they mediate the transformation under considerably milder conditions than ferrocenium hexafluorophosphate. Quantum chemical calculations of the reduction potentials of the substituted ferrocenium ions were carried out by using a standard thermodynamic cycle that involved the gas-phase energetics and solvation energies of the contributing species. A remarkable agreement between theory and experiment was found: the mean average deviation amounted to only 0.030-V and the maximum deviation to 0.1-V. This enabled the analysis of various physical contributions to the computed reduction potentials of these ferrocene derivatives, thereby providing insight into their electronic structure and physicochemical properties. Copyright

Acceptor-substituted ferrocenium salts as strong, single-electron oxidants: Synthesis, electrochemistry, theoretical investigations, and initial synthetic application

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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