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

• 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.

Ämnesord

NATURVETENSKAP  -- Kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences (hsv//eng)

Nyckelord

B3LYP

electronic structure

Cu-complex

pentacoordinated Cu(II)

X-ray diffraction

single crystal structure analysis

Publikations- och innehållstyp

art (ämneskategori)

ref (ämneskategori)