Structural and physico-chemical characteristics of tetraethylammonium tetrachloridoferrate(III)

Warnke, Zygmunt; Styczeń, Emilia; Wyrzykowski, Dariusz; Sikorski, Artur; Kłak, Julia; Mroziński, Jerzy

doi:10.1007/s11224-009-9537-6

Cited by 23 publications

(22 citation statements)

References 21 publications

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“…Vibronic effects are expected to be small and have been neglected. 28 Simulations have been performed using the ground state geometries, [53][54][55][56][57] see Fig. 1.…”

Section: Computational Detailsmentioning

confidence: 99%

Simulations of iron K pre-edge X-ray absorption spectra using the restricted active space method

Guo

Sørensen

Delcey

et al. 2016

Phys. Chem. Chem. Phys.

106

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Simulations of iron K pre-edge X-ray absorption spectra using the core restricted active space method.Physical Chemistry, http://dx.doi.org/10.1039/c5cp07487hAccess to the published version may require subscription. N.B. When citing this work, cite the original published paper. Permanent link to this version:http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-243571Simulations of iron K pre-edge X-ray absorption spectra using the restricted active space method † Meiyuan Guo, a Lasse Kragh Sørensen, a Mickaël G. Delcey, a,b Rahul V. Pinjari, a,c and Marcus Lundberg * aThe intensities and relative energies of metal K pre-edge features are sensitive to both geometric and electronic structure. With the possibility to collect high-resolution spectral data it important to find theoretical methods that include all important spectral effects: ligand-field splitting, multiplet structures, 3d-4p orbital hybridization, and charge-transfer excitations. Here the restricted active space (RAS) method is used for the first time to calculate metal K pre-edge spectra of open-shell systems, and its performance is tested against six iron complexes: [FeCl 6 ] n-, [FeCl 4 ] n-, and [Fe(CN) 6 ] n-in ferrous and ferric oxidation states. The method gives good descriptions of the spectral shapes for all six systems. The mean absolute deviation for the relative energies of different peaks is only 0.1 eV. For the two systems that lack centrosymmetry [FeCl 4 ] 2-/1-, the ratios between dipole and quadrupole intensity contributions are reproduced with an error of 10%, which leads to good descriptions of the integrated pre-edge intensities. To gain further chemical insight, the origins of the pre-edge features have been analyzed with a chemically intuitive molecular orbital picture that serves as a bridge between the spectra and the electronic structures. The RAS method can thus be used to predict and rationalize the effects of changes in both oxidation state and ligand environment in a number of hard X-ray studies of small and medium-sized molecular systems.

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“…Vibronic effects are expected to be small and have been neglected. 28 Simulations have been performed using the ground state geometries, [53][54][55][56][57] see Fig. 1.…”

Section: Computational Detailsmentioning

confidence: 99%

Simulations of iron K pre-edge X-ray absorption spectra using the restricted active space method

Guo

Sørensen

Delcey

et al. 2016

Phys. Chem. Chem. Phys.

106

View full text Add to dashboard Cite

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“…[FeCl 4 ] 1− has a T d geometry with an Fe-Cl distance of 2.186Å. [39] The RAS2 space has 11 electrons in 13 orbitals, see Figure 1, and the orbitals of the sextet excited states were averaged over 70 states.…”

Section: Implementation and Computational Detailsmentioning

confidence: 99%

Applications to metal K pre-edges of transition metal dimers illustrate the approximate origin independence for the intensities in the length representation

et al. 2016

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PostprintThis is the accepted version of a paper published in Molecular Physics. This paper has been peer-reviewed but does not include the final publisher proof-corrections or journal pagination. Citation for the original published paper (version of record):Sørensen, L K., Guo, M., Lindh, R., Lundberg, M. (2017) Applications to metal K pre-edges of transitionmetal dimers illustrate the approximate origin independence for the intensities in the length representation Molecular Physics, 115(1-2): 174-189

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“…FT-IR (KBr, ν, cm 6 : the synthesis was carried out by adding K 3 Fe (CN) 6 (3 mmol) to an aqueous solution of [C 16 Py]Cl (9 mmol). [36] Then a yellow precipitate appeared instantaneously by mixing and stirring the aqueous solution at room temperature for 4 h. This was washed with diethyl ether and dried at 40°C under vacuum for 24 h to afford the product as a pale yellow-green powder. FT-IR (KBr, ν, cm at 25°C min À1 for 4,6-DMDBT).…”

Section: Preparation Of Hexacyanoferrate-based Ilsmentioning

confidence: 99%

Hexacyanoferrate‐based ionic liquids as Fenton‐like catalysts for deep oxidative desulfurization of fuels

Jiang

Yin

et al. 2016

Applied Organom Chemis

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Two hexacyanoferrate-based ionic liquids, [C 4 Py] 3 Fe(CN) 6 and [C 16 Py] 3 Fe(CN) 6 , were synthesized and characterized using Fourier transform infrared and mass spectroscopies and CHN analysis. They were employed as Fenton-like catalysts in extraction and catalytic oxidative desulfurization of model oil with dibenzothiophene (DBT), benzothiophene (BT), 4,6-dimethyldibenzothiophene (4,6-DMDBT), 4-methyldibenzothiophene (4-MDBT) and 3-methylbenzothiophene (3-MBT) as substrates. Various polar solvents, such as ionic liquids, water and organic solvents, were applied to choose a suitable extractant. The results showed the removal of DBT reached 97.1% with [C 4 Py] 3 Fe(CN) 6 as a catalyst and 1-n-octyl-3-methylimidazolium hexafluorophosphate ([C 8 mim]PF 6 ) as an extractant under optimal conditions. The activity of sulfur removal followed the order DBT > 3-MBT > BT > 4-MDBT >4,6-DMDBT. The effect of water content on sulfur removal was investigated by adding various concentrations of H 2 O 2 . It was found that excess water had a positive effect on sulfur removal but the catalysts were less sensitive than [FeCl 4 À ]-based catalysts to water. The mechanism was studied using electron spin-resonance spectroscopy and gas chromatography-mass spectrometry. O 2•À may be the active oxygen species in the catalytic oxidative desulfurization process and the oxidation products of various sulfur compounds were the corresponding sulfoxides and sulfones.

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Structural and physico-chemical characteristics of tetraethylammonium tetrachloridoferrate(III)

Cited by 23 publications

References 21 publications

Simulations of iron K pre-edge X-ray absorption spectra using the restricted active space method

Simulations of iron K pre-edge X-ray absorption spectra using the restricted active space method

Applications to metal K pre-edges of transition metal dimers illustrate the approximate origin independence for the intensities in the length representation

Hexacyanoferrate‐based ionic liquids as Fenton‐like catalysts for deep oxidative desulfurization of fuels

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