Tetraaquatetrakis(dimethylacetamide-κ<i>O</i>)neodymium(III) hexacyanoferrate(III) trihydrate

Overgaard, Jacob; Svendsen, Helle; Chevalier, Marie; Iversen, Bo B.

doi:10.1107/s1600536805000577

Cited by 9 publications

(8 citation statements)

References 6 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…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

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.

show abstract

“…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

show abstract

“…However, we have not been able to repeat this synthesis. Instead, we find a crystal structure strongly resembling the Nd-DMA complex (Overgaard et al, 2005). Fig.…”

Section: Commentmentioning

confidence: 64%

“…As an alternative solvent to dimethylformamide (DMF), dimethylacetamide (DMA) has been used in reactions with neodymium (Overgaard et al, 2005) and ytterbium (Svendsen et al, 2006). Using this solvent, the Nd complex does not exhibit a cyano bridge linking the metal centers that are connected only through hydrogen bonds.…”

Section: Commentmentioning

confidence: 99%

Triaquatetrakis(dimethylacetamide-κO)gadolinium(III) hexacyanoferrate(III) dihydrate

et al. 2006

Self Cite

View full text Add to dashboard Cite

show abstract

“…For related literature, see: Razak et al (2000); Marsh (1995); Kuchá r et al (2004); Overgaard et al (2005); Sakai et al (2004).…”

Section: Related Literaturementioning

confidence: 99%

1,1′-[1,4-Phenylenebis(methylene)]dipyridinium hexacyanidoferrate(II) octahydrate

Tang

Liu

et al. 2007

Acta Cryst E

View full text Add to dashboard Cite

Key indicators: single-crystal X-ray study; T = 291 K; mean (C-C) = 0.006 Å; R factor = 0.057; wR factor = 0.176; data-to-parameter ratio = 18.2.The structure of the title complex, (C 18 H 18 N 2 ) 2 [Fe(CN) 6 ]Á-8H 2 O, comprises two 1,1 0 -[1,4-phenylenebis(methylene)]dipyridinium cations, one octahedral [Fe(CN) 6 ] 4À anion and eight solvent water molecules (four in the asymmetric unit); the anion and both cations are located on inversion centres. Extensive O-HÁ Á ÁO and O-HÁ Á ÁN hydrogen bonding involving all components of the structure leads to a threedimensional array.

show abstract

Tetraaquatetrakis(dimethylacetamide-κO)neodymium(III) hexacyanoferrate(III) trihydrate

Cited by 9 publications

References 6 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

Triaquatetrakis(dimethylacetamide-κO)gadolinium(III) hexacyanoferrate(III) dihydrate

1,1′-[1,4-Phenylenebis(methylene)]dipyridinium hexacyanidoferrate(II) octahydrate

Contact Info

Product

Resources

About