Crystal and electronic structure of aqua(N-salicylidene-methylester-l-glutamato)Cu(II) monohydrate
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Vratislav Langer
Abstract
The absolute structure of the title compound, CuNC13H17O7, has been determined. The crystal structure consists of the molecular units Cu(N-sal-5-met-L-glu)(H2O) connected by a three-dimensional network of hydrogen bonds. The coordination polyhedron in the complex is approximately square-pyramidal with a pentacoordinated Cu(II) atom. The base of the pyramid is formed by nitrogen and oxygen atoms belonging to the molecule, while the apex of the pyramid contains a weakly bonded oxygen atom of the carboxylic group of another molecule. The B3LYP/SVP method and basis set in Gaussian98 was used for quantum chemical calculation of the nature of Cu–X (X = O, N) bonds. While the calculated dissociation energy of the weakly bonded crystalline water is only 17.2 kJ/mol, the bonding energy of the water molecule coordinating to the Cu atom is 62.3 kJ/mol.
© 2004 Oldenbourg Wissenschaftsverlag GmbH
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Articles in the same Issue
- Twin point groups and the polychromatic symmetry of twins
- Bravais colourings of planar modules with N-fold symmetry
- Intensity distribution of the eight-beam case of the Si-888 reflection in backscattering geometry
- Crystal structures of GaX3 (X = Cl, Br, I) and AlI3
- Two new ammonium diphosphates: crystal structure of Mn0.5NH4H2P2O7·H2O and MnNaNH4P2O7·3H2O
- ´Pseudopolymorphs′ of 3aβ,4α-dihydro-4β,10-dimethyl-2-phenyl-1H,3H,5H-pyrrolo[3,4-b]carbazol-1,3-dione
- On racemic and L-malates: a comparison of their crystal structures
- Crystal and electronic structure of aqua(N-salicylidene-methylester-l-glutamato)Cu(II) monohydrate
