Crystal and electronic structure of aqua(N-salicylidene-methylester-L-glutamato)Cu(II) monohydrate
Artikel i vetenskaplig tidskrift, 2004

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.

single crystal structure analysis

X-ray diffraction

Cu-complex

B3LYP

pentacoordinated Cu(II)

electronic structure

Författare

Vratislav Langer

Chalmers, Institutionen för oorganisk miljökemi

Dalma Gyepesova

Slovak Academy of Sciences

Eva Scholtzova

Slovak Academy of Sciences

Pavel Mach

Slovak Academy of Sciences

Maria Kohutova

Univerzita Komenskeho v Bratislave

Aladar Valent

Univerzita Komenskeho v Bratislave

Lubomir Smrcok

Slovak Academy of Sciences

Zeitschfrift für Kristallographie

0044-2968 (ISSN)

Vol. 219 112-116

Ämneskategorier

Kemi

DOI

10.1524/zkri.219.2.112.26316