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

Breza, Martin and Biskupińć, Stanislav On active sites of N-salicylideneaminoacidato copper(II) complex in basic solutions Acta Chimica Slovaca, Vol.1, No. 1, 2008, 24-35

Document type: ńĆl√°nok z ńćasopisu / Journal Article
Collection: Acta Chimica Slovaca  
 
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Author(s) Breza, Martin
Biskupińć, Stanislav
Title On active sites of N-salicylideneaminoacidato copper(II) complex in basic solutions
Journal name Acta Chimica Slovaca
Publication date 2008
Year available 2008
Volume number 1
Issue number 1
ISBN 978-80-227-2957-4
Start page 24
End page 35
Total pages 12
Place of publication Bratislava
Publisher Slovak Technical University
Collection year 2008
Language english
Subject 250000 Chemical Sciences
250100 Physical Chemistry (incl. Structural)
Abstract/Summary 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.
Keyword(s) Blue protein model compounds
DFT method
Electronic structure
Optimal geometry
 
 
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