Étude spectroscopique Raman et infrarouge de Fe(CO)5, Fe(CO)4L et trans-Fe(CO)3L2 (L = PMe3, AsMe3, SbMe3) I. Attribution des bandes de Fe(CO)5

Bigorgne, M.

doi:10.1016/s0022-328x(00)91582-1

Cited by 90 publications

(23 citation statements)

References 19 publications

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“…Early studies of the infrared and Raman vibrational frequencies of Fe(CO) 5 were reported in 1950s. − However, these earlier studies of vibrational frequencies are not complete, and their assignments are tentative. More reliable infrared and Raman frequencies were reported by Bigorgne in 1970 …”

Section: Resultsmentioning

confidence: 52%

Molecular Structures and Vibrational Frequencies of Iron Carbonyls: Fe(CO)₅, Fe₂(CO)₉, and Fe₃(CO)₁₂

Jang¹,

Lee²,

Lee³

et al. 1998

J. Phys. Chem. A

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Hybrid Hartree−Fock/density functional theory (HF/DFT) explicitly including all electrons has been employed to study the three iron carbonyls Fe(CO)5, Fe2(CO)9, and Fe3(CO)12. The geometries are fully optimized by the BP86 and B3LYP methods in conjunction with two basis sets, including as many as 507 contracted Gaussian functions for Fe3(CO)12. Our theoretical geometries and harmonic vibrational frequencies are carefully compared with available experimental results. For Fe3(CO)12 most of the fundamental vibrational frequencies have never been assigned experimenally. Several of the experimental assignments for Fe2(CO)9 and Fe3(CO)12 are dubious.

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Section: Resultsmentioning

confidence: 52%

Molecular Structures and Vibrational Frequencies of Iron Carbonyls: Fe(CO)₅, Fe₂(CO)₉, and Fe₃(CO)₁₂

Jang¹,

Lee²,

Lee³

et al. 1998

J. Phys. Chem. A

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“…This observation rules out any assignment of this band to a Fe-bearing species. Moreover, while a band near this frequency does indeed occur in the reference spectrum of pure Fe(CO) 5 shown in Figure 1b, a strong Fe(CO) 5 band near 2014 cm -1 (e.g., Bigorgne 1970;Jones et al 1972) is not seen in the spectra of the CO-bearing glasses.…”

Section: Raman and Infrared Spectramentioning

confidence: 84%

The speciation of carbon monoxide in silicate melts and glasses

Yoshioka

McCammon

Shcheka

et al. 2015

American Mineralogist

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We have studied the speciation of carbon monoxide in both Fe-bearing and Fe-free basaltic glasses using Raman, FTIR, and Mössbauer spectroscopy. We show that a band at 2110 cm -1 in the Raman spectrum and another band at 2210 cm -1 in the FTIR spectrum occur both in the Fe-bearing and Fe-free samples, implying that they cannot be due to any Fe-bearing species. This observation is consistent with 57 Fe Mössbauer spectra, which do not show any evidence for Fe species with zero isomer shift, as expected for carbonyls. Thermodynamic calculations show that iron carbonyl in basaltic melts under crustal and upper mantle conditions may only be a trace species. Rather than being due to distinct chemical species, the range of vibrational frequencies observed for carbon monoxide in silicate glasses appears to be due to rather subtle interactions of the CO molecule with the matrix. Similar effects are known from the extensive literature on carbon monoxide adsorption on oxides and other surfaces. In the melt at high temperature, there is likely little interaction of the CO molecule with the silicate matrix and solubility may be largely controlled by pressure, temperature, and the overall polymerization or ionic porosity of the melt.

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“…Mixing of [Fe(CO) 3 (PMe 3 ) 2 ] ( 1 ) with nonsolvated lithium or sodium salts of the weakly coordinating borate anion [BAr F 20 ] {BAr F 20 = B(C 6 F 5 ) 4 } results in the formation of adducts of the empirical form [ 1 ·M][BAr F 20 ] (M = Li, Na) (Scheme ).…”

Section: Results and Discussionmentioning

confidence: 99%

Alkali Metal Adducts of an Iron(0) Complex and Their Synergistic FLP-Type Activation of Aliphatic C–X Bonds

et al. 2021

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We report the formation and full characterization of weak adducts between Li+ and Na+ cations and a neutral iron(0) complex, [Fe(CO)3(PMe3)2] (1), supported by weakly coordinating [BArF 20] anions, [1·M][BArF 20] (M = Li, Na). The adducts are found to synergistically activate aliphatic C–X bonds (X = F, Cl, Br, I, OMs, OTf), leading to the formation of iron(II) organyl compounds of the type [FeR(CO)3(PMe3)2][BArF 20], of which several were isolated and fully characterized. Stoichiometric reactions with the resulting iron(II) organyl compounds show that this system can be utilized for homocoupling and cross-coupling reactions and the formation of new C–E bonds (E = C, H, O, N, S). Further, we utilize [1·M][BArF 20] as a catalyst in a simple hydrodehalogenation reaction under mild conditions to showcase its potential use in catalytic reactions. Finally, the mechanism of activation is probed using DFT and kinetic experiments that reveal that the alkali metal and iron(0) center cooperate to cleave C–X via a mechanism closely related to intramolecular FLP activation.

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Étude spectroscopique Raman et infrarouge de Fe(CO)5, Fe(CO)4L et trans-Fe(CO)3L2 (L = PMe3, AsMe3, SbMe3) I. Attribution des bandes de Fe(CO)5

Cited by 90 publications

References 19 publications

Molecular Structures and Vibrational Frequencies of Iron Carbonyls: Fe(CO)₅, Fe₂(CO)₉, and Fe₃(CO)₁₂

Molecular Structures and Vibrational Frequencies of Iron Carbonyls: Fe(CO)₅, Fe₂(CO)₉, and Fe₃(CO)₁₂

The speciation of carbon monoxide in silicate melts and glasses

Alkali Metal Adducts of an Iron(0) Complex and Their Synergistic FLP-Type Activation of Aliphatic C–X Bonds

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Étude spectroscopique Raman et infrarouge de Fe(CO)5, Fe(CO)4L et trans-Fe(CO)3L2 (L = PMe3, AsMe3, SbMe3) I. Attribution des bandes de Fe(CO)5

Cited by 90 publications

References 19 publications

Molecular Structures and Vibrational Frequencies of Iron Carbonyls: Fe(CO)5, Fe2(CO)9, and Fe3(CO)12

Molecular Structures and Vibrational Frequencies of Iron Carbonyls: Fe(CO)5, Fe2(CO)9, and Fe3(CO)12

The speciation of carbon monoxide in silicate melts and glasses

Alkali Metal Adducts of an Iron(0) Complex and Their Synergistic FLP-Type Activation of Aliphatic C–X Bonds

Contact Info

Product

Resources

About

Molecular Structures and Vibrational Frequencies of Iron Carbonyls: Fe(CO)₅, Fe₂(CO)₉, and Fe₃(CO)₁₂

Molecular Structures and Vibrational Frequencies of Iron Carbonyls: Fe(CO)₅, Fe₂(CO)₉, and Fe₃(CO)₁₂