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Structure and Gas-Phase Stability of Zn(II)--Molecule Complexes
Smieško, M. and Remko, M. Structure and Gas-Phase Stability of Zn(II)--Molecule Complexes Chemical Papers, Vol.59, No. 5, 2005, -
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Document type:
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Článok z časopisu / Journal Article |
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Collection:
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Chemical papers
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| Attached Files |
| Name |
Description |
MIMEType |
Size |
Downloads |
n595a310.pdf
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595a310.pdf |
application/pdf |
136.59KB |
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| Author(s) |
Smieško, M.
Remko, M.
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| Title |
Structure and Gas-Phase Stability of Zn(II)--Molecule Complexes
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| Journal name |
Chemical Papers
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| Publication date |
2005
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| Year available |
2005
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| Volume number |
59
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| Issue number |
5
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| ISSN |
0366-6352
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| Place of publication |
Poland
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| Publisher |
Versita
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| Collection year |
2005
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| Language |
english
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| Subject |
250000 Chemical Sciences
250300 Organic Chemistry
250302 Biological and Medical Chemistry
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| Abstract/Summary |
Density Functional Theory method at the B3LYP level with large “triple zeta” 6-311+G(d,p) basis set was used to study structural and thermodynamic parameters of complexes of bivalent zinc cation with selected ligands acting as Lewis bases: H2CS, HNO2, H2NCHS, CH3XH, CH3X, HCXXH, HCXX−, imidazole, 1,3-oxazole, 1,3-thiazole, Y—PH(==O)O−, Y—SHO2 where X = O, S and Y = H, OH, NH2. Ligands binding to zinc bivalent cation via sulfur atom, due to its “soft” (polarizable) character, generally showed higher interaction enthalpies in comparison with corresponding oxygen analogues with “hard” (less polarizable) character. This rule applies for both monodentate and bidentate ligands. Derivatives of phosphonic acid exhibit higher interaction enthalpies and lower entropies than structurally related derivatives of sulfonic acid. In the series of 5-membered heterocyclic ligands the interaction enthalpies and Gibbs energies decrease in the order imidazole, 1,3-thiazole, 1,3-oxazole.
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