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Crystal and electronic structure of aqua(N-salicylidene-methylester-L-glutamato)Cu(II) monohydrate

Vratislav Langer (Institutionen för oorganisk miljökemi) ; Dalma Gyepesova ; Eva Scholtzova ; Pavel Mach ; Maria Kohutova ; Aladar Valent ; Lubomir Smrcok
Zeitschrift für Kristallographie (0044-2968 ). Vol. 219 (2004), 2, p. 112-116.
[Artikel, refereegranskad vetenskaplig]

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.

Nyckelord: Cu-complex, B3LYP, electronic structure, pentacoordinated Cu(II), single crystal structure analysis, X-ray diffraction

Denna post skapades 2006-08-29. Senast ändrad 2015-11-20.
CPL Pubid: 395


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