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On active sites of N-salicylideneaminoacidato copper(II) complex in basic solutions
Breza, Martin and Biskupič, Stanislav On active sites of N-salicylideneaminoacidato copper(II) complex in basic solutions Acta Chimica Slovaca, Vol.1, No. 1, 2008, 24-35
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| Attached Files |
| Name |
Description |
MIMEType |
Size |
Downloads |
acs_0003.pdf
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acs_0003.pdf |
application/pdf |
287.05KB |
0 |
| Author(s) |
Breza, Martin
Biskupič, Stanislav
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| Title |
On active sites of N-salicylideneaminoacidato copper(II) complex in basic solutions
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| Journal name |
Acta Chimica Slovaca
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| Publication date |
2008
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| Year available |
2008
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| Volume number |
1
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| Issue number |
1
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| ISBN |
978-80-227-2957-4
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| Start page |
24
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| End page |
35
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| Total pages |
12
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| Place of publication |
Bratislava
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| Publisher |
Slovak Technical University
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| Collection year |
2008
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| Language |
english
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| Subject |
250000 Chemical Sciences
250100 Physical Chemistry (incl. Structural)
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| 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.
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| Keyword(s) |
Blue protein model compounds
DFT method
Electronic structure
Optimal geometry
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