Acta Chimica Slovaca (ACS) publishes papers on fundamental and applied aspects of chemistry, biochemistry, chemical technology, chemical engineering and process control, biotechnology and food technology. Welcome are also topics which include chemical aspects of materials, physical chemistry and chemical physics, analytical chemistry, macromolecular chemistry and biomedical engineering.

On active sites of N-salicylideneaminoacidato copper(II) complex in basic solutions

Martin Breza *, Stanislav Biskupič

Department of Physical Chemistry, Slovak Technical University, SK-812 37 Bratislava, Slovakia

E-mail: *

Abstract: The geometries of (imidazole-N3)(N-salicylidene-alaninato-O,N,O') copper(II) complex (CuSalala.imid) and of its possible adducts wit OH- and H2O at various sites of CuO2N2 coordination polyhedron have been optimized using B3LYP hybrid functional. OH- anion bonded at Cu site replaces the imidazole ligand in the copper (II) coordination sphere. This may be understood as the first step of experimentally observed copper (II)hydroxide formation in the absence of reducing sugars. Stable adducts with H2O have been found at oxygen sites only. Their formation is less energetically advantageous due to hydrogen bonding only. Water molecules activate CuSalala.imid by weakening the Cu-O bonds

Keywords: Blue protein model compounds; DFT method; Electronic structure; Optimal geometry;

Full paper in Portable Document Format: acs_0003.pdf

Acta Chimica Slovaca, Vol. 1, No. 1, 2008, pp. 24—35