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

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

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.

Gyepesova, DalmaSlovak Academy of Sciences (författare)
Scholtzova, EvaSlovak Academy of Sciences (författare)
Mach, PavelSlovak Academy of Sciences (författare)
Kohutova, MariaUniverzita Komenskeho v Bratislave,Comenius University in Bratislava (författare)
Valent, AladarUniverzita Komenskeho v Bratislave,Comenius University in Bratislava (författare)
Smrcok, LubomirSlovak Academy of Sciences (författare)
Chalmers tekniska högskolaSlovak Academy of Sciences (creator_code:org_t)

Ingår i:Zeitschfrift für Kristallographie: Walter de Gruyter GmbH219:2, s. 112-1160044-2968
Ingår i:Zeitschrift für Kristallographie - Crystalline Materials: Walter de Gruyter GmbH219:2, s. 112-1162196-71052194-4946

Av författaren/redakt...: Langer, Vratisla ...; Gyepesova, Dalma; Scholtzova, Eva; Mach, Pavel; Kohutova, Maria; Valent, Aladar; visa fler...; Smrcok, Lubomir; visa färre...

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