The crystal and molecular structure of europium trisacetylacetonate trihydrate

Il'inskii, A. L.; Aslanov, L. A.; Ivanov, V. I.; Khalilov, A. D.; Petrukhin, O. M.

doi:10.1007/bf00745791

Cited by 14 publications

(10 citation statements)

References 1 publication

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“…This intermediate structure has been discussed by Lippard and Russ15 and appears to occur in the trisacetylacetonato diaquo complexes of yttrium,15'16 lanthanum,17 and europium. 18 As the bite of the bidentate is further increased to 1.20 and 1.25, the floor of the valley in the potential energy surface remains fairly flat and similar to that calculated for M(monodentate)g.6 Separate minima occur for the D2 square antiprism and the _D4 square antiprism, the energies of which are given in Table III. The D2 dodecahedron occurs as a saddle between these two antiprisms of only slightly higher energy.…”

Section: (Bidentate)supporting

confidence: 58%

Stereochemistry of eight-coordination. Effect of bidentate ligands

Blight¹,

Kepert²

1972

Inorg. Chem.

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The influence of bidentate ligands on the stereochemistry of eight-coordinate compounds is examined by calculation of the ligand-ligand repulsion energies. The potential energy surfaces are critically dependent upon the "bite" of the bidentate ligand, which is defined as the distance between the two donor atoms of the same bidentate divided by the metal atomdonor atom distance. For ligands having small bites, and for complexes of stoichiometries M(monodentate)4 (bidentate)2 or M(bidentate)4, the single minimum which is observed in each case corresponds to the dodecahedron of Du symmetry, which is also that experimentally observed for such molecules. The calculations for M (bidentate)4 also predict a significant distortion of this Du dodecahedron due to the creation of a dihedral angle between the two bidentates of the same trapezoid, and this is also in agreement with experiment. As the bite of the bidentate ligand is steadily increased, it is predicted that there is a continuous change from this polyhedron approximating to the Du dodecahedron to that approximating to the D% square antiprism. When the bite of the bidentate ligand becomes similar to the distance between donor atoms observed for complexes containing only monodentate ligands, three stereochemistries appear equally probable, namely, the D2 square antiprism, the Zh square antiprism, and the Z>2 dodecahedron. Within each stereochemistry, the detailed geometry experimentally observed agrees very well with that predicted (to within about 2°).

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Section: (Bidentate)supporting

confidence: 58%

Stereochemistry of eight-coordination. Effect of bidentate ligands

Blight¹,

Kepert²

1972

Inorg. Chem.

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“…Notably, it is the form actually observed in the X-ray experiment 29,52,57 for all of the complexes. We may conclude that the developed model is capable of reproducing not only the structures, but also, at least qualitatively, the energies of the isomers.…”

mentioning

confidence: 76%

Molecular mechanics calculations of ?-diketonate, aqua, and aqua-?-diketonate complexes of lanthanide ions using Gillespie-Kepert model

2000

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ABSTRACT:A version of molecular mechanics based on the Gillespie-Kepert model of coordination bonds "repulsion" is applied to lanthanide complexes. The force field parameters are developed that describe the structure of β-diketonate-, aqua-, and mixed aqua-β-diketonate complexes with good accuracy; the same parameters are applicable to various coordination numbers/polyhedra. For the aqua complexes, typical root-mean-square deviation (calculated vs. X-ray experimental values) is 0.02 Å in Ln-O bond lengths and 2.0• in O-Ln-O valence angles. For most of the other compounds, the same precision is achieved in coordination bond lengths, while 3.5• is a typical precision for coordination bond angles. Calculations successfully reproduce the puckering of the β-diketonate chelate rings, as well as the relative stability of isomers for a representative example.

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“…Approximately one-third of the lanthanide complexes with a CN of 8 involve a S-diketone either as a tetrakis(S-diketone)lanthanide anion [107][108][109][110][111][112][113][114][115] or as a bis adduct of a neutral tris(S-diketone)lanthanide complex [116][117][118][119][120][121][122][123][124][125][126][127][128][129][130].…”

Section: Lanthanide Complexes With a Cn Ofmentioning

confidence: 99%

“…With only one exception [123), the base molecules are equivalent and are either water [116][117][118][119][120][121], other oxygen donors [124,128), or aromatic nitrogen bases [125][126][127]129,130].…”

Section: Lanthanide Complexes With a Cn Ofmentioning

confidence: 99%

Systematics and the Properties of the Lanthanides

1983

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The crystal and molecular structure of europium trisacetylacetonate trihydrate

Cited by 14 publications

References 1 publication

Stereochemistry of eight-coordination. Effect of bidentate ligands

Stereochemistry of eight-coordination. Effect of bidentate ligands

Molecular mechanics calculations of ?-diketonate, aqua, and aqua-?-diketonate complexes of lanthanide ions using Gillespie-Kepert model

Systematics and the Properties of the Lanthanides

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