Structural analyses of organozinc compounds

Melnı́k, Milan; Skoršepa, Ján; Györyová, K.; Holloway, Clive Ε.

doi:10.1016/0022-328x(95)05545-z

Cited by 29 publications

(20 citation statements)

References 37 publications

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“…3. The Zn-C bond lengths adopt values characteristic of tetra-coordinate zinc atoms [39]. Enhancement of steric strain by replacement of the zinc-bound methyl group by a bis(trimethylsilyl)amide anion (leading to structure 3b) only leads to minor changes (Fig.…”

Section: Molecular Structuresmentioning

confidence: 99%

3-Phenyl-5-(2-pyridyl)pyrazolato Complexes of Lithium, Magnesium, Calcium, and Zinc

Kloubert¹,

Görls²,

Westerhausen³

2012

Zeitschrift Für Naturforschung B

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Metalation of 3-phenyl-5-(2-pyridyl)pyrazole (HPz, 1) with alkyllithium and -zinc compounds in tetrahydrofuran (thf) yields dinuclear products [(thf)Li(Pz)] 2 (2) and [MeZn(Pz)] 2 (3), respectively. Magnesiation of 1 with diethylmagnesium in tetrahydrofuran in the presence of 1,4-dioxane leads to cocrystallization of mononuclear [(thf) 2 Mg(Pz) 2 ] (4a) and [(diox) 2 Mg(Pz) 2 ] (4b). Metalation of 1 with KH followed by a metathesis reaction with CaI 2 in tetrahydrofuran leads to the formation of dinuclear [{(thf) 2 Ca}(µ-Pz) 3 Ca(Pz)] (5) with the calcium atoms in different coordination environments. The ligand precursor 1 crystallizes as a dimer with N-H· · ·N bridges between the pyrazole fragments. The pyrazolate anions of the metal complexes 2 to 5 exhibit similar structural parameters regardless of a bridging or terminal coordination mode and the electronegativity of the coordinated metal.

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Section: Molecular Structuresmentioning

confidence: 99%

3-Phenyl-5-(2-pyridyl)pyrazolato Complexes of Lithium, Magnesium, Calcium, and Zinc

Kloubert¹,

Görls²,

Westerhausen³

2012

Zeitschrift Für Naturforschung B

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“…The coordination spheres of the zinc atoms are planar and the bond lengths lie in characteristic regions [6,20]. The nitrogen atoms are surrounded slightly dis- …”

Section: Structural Studies Of 1 Andmentioning

confidence: 97%

Zincation of primary amines: synthesis and structures of dimeric alkylzinc amides

Westerhausen

Bollwein

Pfitzner

et al. 2001

Inorganica Chimica Acta

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The zincation of triisopropylsilylamine with dimethyl-and diethylzinc yields dimeric methylzinc (1) and ethylzinc triisopropylsilylamide (2). Complex 1 crystallizes in the monoclinic space group P2 1 /n, 2 in P2 1 /c. The reaction of dimethylzinc with adamantylamine gives [(THF)ZnMe][(AdNH 2 )ZnMe][m-N(H)Ad] 2 (3) which crystallizes in the monoclinic space group P2 1 /n. All these compounds have central Zn 2 N 2 cycles. Contrary to 1 and 2 with triply coordinated metal centers, the zinc atoms in 3 show a distorted tetrahedral coordination sphere due to the contact to the neutral coligands THF and adamantylamine.

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“…The tight-binding parameters are calculated using the covalent radii [14,15] of Zn cov R = 2.36 au for zinc and O cov R = 1.38 au for oxygen, and the constraint parameter is chosen to the value c 2 α = to ensure that the spatial extent of the pseudo-atomic wave functions is sufficiently large. This is done at T = 0 K, using the Hubbard U parameters [16,17] Zn U = 0.2667 au and O U = 0.4954 au for the SCC correction.…”

Section: Scc-dftb Parametrizationmentioning

confidence: 99%

Density‐functional based tight‐binding modelling of ZnO structures

Fisker¹,

Pedersen

2009

Physica Status Solidi (b)

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A self‐consistent charge density‐functional based tight‐binding (SCC‐DFTB) parametrisation for structural optimization and electronic properties of zinc oxide is presented. Repulsive potentials are obtained from the ZnO wurtzite geometry and a thin nanowire and applied to the bulk rock salt phase, a (0001) oriented slab and nanowires of different sizes. The parametrisation is shown to reproduce geometries in agreement with DFT calculations.A different set of parameters is generated for electronic calculations giving band structures with a bulk band gap of 3.3 eV and a strong split‐off of the d‐bands in agreement with experiments. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

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Structural analyses of organozinc compounds

Cited by 29 publications

References 37 publications

3-Phenyl-5-(2-pyridyl)pyrazolato Complexes of Lithium, Magnesium, Calcium, and Zinc

3-Phenyl-5-(2-pyridyl)pyrazolato Complexes of Lithium, Magnesium, Calcium, and Zinc

Zincation of primary amines: synthesis and structures of dimeric alkylzinc amides

Density‐functional based tight‐binding modelling of ZnO structures

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