[CdII(μ2-O2,O⠲, O⠳-SO4)(terpy)]2·2H2O, 1·2H2O (terpy, 2,2⠲:6⠲,2⠳-terpyridine) was obtained from the reaction of 3 CdSO4·8H2O with terpy and consists of centrosymmetric dimeric units in which the two Cd(terpy)2+ moieties are held together by two tridentate sulfato anions that act as chelators towards the two metal centres, one oxygen being tri-coordinate. This coordination mode for the sulfato ligand has never been reported before in the solid state. [ZnII(μ2-O,O⠲-SO4) (terpy)]2·2H2O, 2·2H2O, was obtained by using ZnSO4·7H2O through a procedure similar to that followed for 1·2H2O. Semi-empirical quantum mechanics and density functional structure optimisations were performed at the AM1 and Becke3LYP/(6-31 G**, S) levels. The computations reproduced well the main features of the Zn(μ2-O,O⠲-SO4)2Zn unit as found in 2. A [Zn(imidazole)2(O-OOCCH3)2 (O-SO4)]2- model was also optimised as a model for ATP-sulfurylase from Saccharomices cerevisae.
Tamasi, G., Cini, R. (2003). Study of binary and ternary metal complexes containing the sulfato ligand: Molecular models for selected non-catalytic sites in sulfurylase. DALTON TRANSACTIONS, 3(14), 2928-2936 [10.1039/b302779a].
Study of binary and ternary metal complexes containing the sulfato ligand: Molecular models for selected non-catalytic sites in sulfurylase
Tamasi, Gabriella;Cini, Renzo
2003-01-01
Abstract
[CdII(μ2-O2,O⠲, O⠳-SO4)(terpy)]2·2H2O, 1·2H2O (terpy, 2,2⠲:6⠲,2⠳-terpyridine) was obtained from the reaction of 3 CdSO4·8H2O with terpy and consists of centrosymmetric dimeric units in which the two Cd(terpy)2+ moieties are held together by two tridentate sulfato anions that act as chelators towards the two metal centres, one oxygen being tri-coordinate. This coordination mode for the sulfato ligand has never been reported before in the solid state. [ZnII(μ2-O,O⠲-SO4) (terpy)]2·2H2O, 2·2H2O, was obtained by using ZnSO4·7H2O through a procedure similar to that followed for 1·2H2O. Semi-empirical quantum mechanics and density functional structure optimisations were performed at the AM1 and Becke3LYP/(6-31 G**, S) levels. The computations reproduced well the main features of the Zn(μ2-O,O⠲-SO4)2Zn unit as found in 2. A [Zn(imidazole)2(O-OOCCH3)2 (O-SO4)]2- model was also optimised as a model for ATP-sulfurylase from Saccharomices cerevisae.File | Dimensione | Formato | |
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https://hdl.handle.net/11365/1025183