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

Langer, Vratislav, 1949 (author): Chalmers tekniska högskola,Chalmers University of Technology

Kohutova, Maria (author): Univerzita Komenskeho v Bratislave,Comenius University in Bratislava

Valent, Aladar (author): Univerzita Komenskeho v Bratislave,Comenius University in Bratislava

(creator_code:org_t)

2009-09-25
2004
English.
In: Zeitschfrift für Kristallographie. - : Walter de Gruyter GmbH. - 0044-2968. ; 219:2, s. 112-116

Related links:: http://dx.doi.org/10...; show more...; https://research.cha...; https://doi.org/10.1...; show less...

Abstract Subject headings

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 CuX (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.

By the author/editor: Langer, Vratisla ...; Gyepesova, Dalma; Scholtzova, Eva; Mach, Pavel; Kohutova, Maria; Valent, Aladar; show more...; Smrcok, Lubomir; show less...

About the subject

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