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| Titel: |
STEREOCHEMISTRY OF COMPLEXES WITH N-ALKYLATED AMINO ACIDS. VIII. CRYSTAL STRUCTURE AND CONFORMATIONAL ANALYSIS OF AQUABIS(L-N,N-DIMETHYLTHREONINATO)COPPER(II) DIHYDRATE |
| Auteur: |
Kaitner, B. Ferguson, G. Paulic, N. Raos, N. |
| Verschenen in: |
Journal of coordination chemistry |
| Paginering: | Jaargang 30 (1993) nr. 3-4 pagina's 233-244 |
| Jaar: |
1993-12-01 |
| Inhoud: |
The structure of blue, monoclinic (space group P21) crystals of aquabis(L-N,N-dimethylthreoninato)copper(II) dihydrate was determined by X-ray diffraction and refined to R = 0.030. The coordination around the copper(II) atom is distorted square-pyramidal with threonine N and O atoms in trans orientations (Cu-O 1.930(3) and 1.926(3)Å, Cu-N 2.042(3) and 2.055(3)Å, O-Cu-O 163.9, N-Cu-N 164.0°) and apical water (Cu-O(W) 2.206 Å). The shape of the coordination polyhedron was reasonably well reproduced with molecular mechanics calculations, yielding root-mean-square deviations of ten valence angles around copper to 4.5°. The calculated strain energy of the crystal conformation is about 21 kJ mol- higher than the energy of the most stable conformer. This was tentatively attributed to the additional stabilization of molecular conformation by intermolecular hydrogen bonds in the solid state. |
| Uitgever: |
Taylor & Francis |
| Bronbestand: |
Elektronische Wetenschappelijke Tijdschriften |
Details van artikel 86 van 116 gevonden artikelen
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