γ-Tris(2,4-pentanedionato)aluminum(III)

McClelland, Bruce W.

doi:10.1107/s056774087500787x

Cited by 19 publications

(16 citation statements)

References 4 publications

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“…Two crystal modifications have been described in the literature (a [5] and c [6][7][8]). The a-and c-modifications differ primarily in the relative orientation of the molecules, the average molecular structures are not significantly different.…”

Section: Introductionmentioning

confidence: 98%

The molecular structure of tris-2,2,6,6-tetramethyl-heptane-3,5-dione aluminium: gas-phase electron diffraction, quantum chemical calculations and X-ray crystallography

et al. 2011

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The molecular structure of tris-2,2,6,6-tetramethyl-heptane-3,5-dione aluminium, or Al(thd) 3 , has been determined by quantum chemical (DFT) calculations, X-ray crystallography and gas-phase electron diffraction monitored by mass spectrometry (GED/MS). The DFT calculations yield an equilibrium structure of D 3 symmetry. The space group imposes no on the molecule in the crystalline phase. Nevertheless, the molecule structure obtained by X-ray crystallography has close to D 3 symmetry as indicated by the calculations. Refinement of a model of D 3 symmetry to the gas electron diffraction data yields the bond distances (r h1 ) Al-O = 1.891(4) Å , C-O = 1.270(3) Å and C-C = 1.406(3) Å in the Al-chelate ring.The twist angle, defined as the angle of rotation of the triangle defined by three upper O atoms starting from the D 3h (triangular prism) reference configuration, is h = 28.9(13)°. The coordination polyhedron of the Al atom is best described as slightly distorted octahedron.

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Section: Introductionmentioning

confidence: 98%

The molecular structure of tris-2,2,6,6-tetramethyl-heptane-3,5-dione aluminium: gas-phase electron diffraction, quantum chemical calculations and X-ray crystallography

et al. 2011

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“…[11] In the next stage for more investigation we rely upon the EFG and chemical shielding calculations of the 17 O nuclei. The calculated chemical shifts summarized in Table 2 are referenced to the absolute 17 O chemical shielding of water, 287.4.…”

Section: Resultsmentioning

confidence: 99%

“…All EFG and chemical shielding calculations were implemented using the Gaussian 98 package. [30] Among the different crystal structures of Al(acac) 3 , we used the more recent ones of the α and γ polymorphs determined at room temperature in our calculations [Refs [8,11] (molecule A)]. We did not use the most recent X-ray structures because they have not been carried out at room temperature as the NMR experiment has been.…”

Section: Theories and Computationsmentioning

confidence: 99%

“…[8] Crystal structure data of γ polymorph did not include the atomic coordinates of the hydrogen nuclei. [11] In our work, hydrogen nuclei of the methyl groups were placed in a plane perpendicular to C-C bond direction, and at a distance determined by the experimental C-H bond length, such that the steric interference with neighboring groups was minimized. Hydrogen nuclei of the CH groups were placed in C-C − -C plane, bisecting C-C − -C angle.…”

Section: Theories and Computationsmentioning

confidence: 99%

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DFT calculations as a powerful technique to probe the crystal structure of Al(acac)₃

Amini

Tafazzoli

2008

Magnetic Reson in Chemistry

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(27)Al, (17)O and (13)C chemical shieldings of aluminum acetylacetonate complex, Al(acac)(3), were calculated at some Density Functional Theory (DFT) levels of theory. In these calculations the X-ray structures of its different polymorphs were used. Using these calculated data observed discrepancies between the X-ray crystallography and solid state NMR experiment were explained in terms of the quality of the NMR data. In this survey we resorted to the simulated spectra using our calculated chemical shifts. In order to confirm our conclusions, electric field gradient (EFG) tensors of the (27)Al and (17)O nuclei were calculated at the same levels of theory as used in the chemical shielding calculations. On the other hand, these calculated chemical shifts and nuclear quadrupole coupling constants (NQCCs) made a correlation between X-ray crystallography and solid state NMR experiments.

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“…Al(acac) 3 , also known as aluminum acetylacetonate, occurs as various polymorphs: the thermodynamically stable α-phase [33], the γ-polymorph [34] or the δ-phase (observed at 110 K, superstructure of the α-polymorph) [35]. In several publications, the structures of the polymorphs and their properties were reported, e.g., the synthesis and crystal structure [36], Density Functional Theory (DFT) calculations to probe the crystal structure of the polymorphs [37], crystal structure and luminescence [38], thermal cell-expansion (under light irradiation) [39], luminescence of Al(acac) 3 :Cr 3+ [40], thermodynamics of sublimation of Al(acac) 3 [41], just to name a few.…”

Section: Introductionmentioning

confidence: 99%

In Situ Studies on Phase Transitions of Tris(acetylacetonato)-Aluminum(III) Al(acac)3

et al. 2016

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Abstract:In situ investigations on the nucleation and crystallization processes are essential for understanding of the formation of solids. Hence, the results of such experiments are prerequisites for the rational synthesis of solid materials. The in situ approach allows the detection of precursors, intermediates, and/or polymorphs, which are mainly missed in applying ex situ experiments. With a newly developed crystallization cell, simultaneous in situ experiments with X-ray diffraction (XRD) and luminescence analysis are possible, also monitoring several other reaction parameters. Here, the crystallization of the model system tris(acetylacetonato)-aluminum(III) Al(acac) 3 was investigated.In the time-resolved in situ XRD patterns, two polymorphs of Al(acac) 3 , the α-and the γ-phase, were detected at room temperature and the influence of the pH value onto the product formation was studied. Moreover, changes in the emission of Al(acac) 3 and the light transmission of the solution facilitated monitoring the reaction by in situ luminescence. The first results demonstrate the potential of the cell to be advantageous for controlling and monitoring several reaction parameters during the crystallization process.

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γ-Tris(2,4-pentanedionato)aluminum(III)

Cited by 19 publications

References 4 publications

The molecular structure of tris-2,2,6,6-tetramethyl-heptane-3,5-dione aluminium: gas-phase electron diffraction, quantum chemical calculations and X-ray crystallography

The molecular structure of tris-2,2,6,6-tetramethyl-heptane-3,5-dione aluminium: gas-phase electron diffraction, quantum chemical calculations and X-ray crystallography

DFT calculations as a powerful technique to probe the crystal structure of Al(acac)₃

In Situ Studies on Phase Transitions of Tris(acetylacetonato)-Aluminum(III) Al(acac)3

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γ-Tris(2,4-pentanedionato)aluminum(III)

Cited by 19 publications

References 4 publications

The molecular structure of tris-2,2,6,6-tetramethyl-heptane-3,5-dione aluminium: gas-phase electron diffraction, quantum chemical calculations and X-ray crystallography

The molecular structure of tris-2,2,6,6-tetramethyl-heptane-3,5-dione aluminium: gas-phase electron diffraction, quantum chemical calculations and X-ray crystallography

DFT calculations as a powerful technique to probe the crystal structure of Al(acac)3

In Situ Studies on Phase Transitions of Tris(acetylacetonato)-Aluminum(III) Al(acac)3

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DFT calculations as a powerful technique to probe the crystal structure of Al(acac)₃