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Density functional theory study of the oxoperoxo vanadium(V) complexes of glyco...
Justino, Licínia L. G.; Ramos, M. Luísa; Kaupp, Martin; Burrows, Hugh D.; Fiolhais, Carlos; Gil, Victor M. S.The DFT B3LYP/SBKJC method has been used to calculate the gas-phase optimized geometries of the glycolate oxoperoxo vanadium(V) complexes [V2O2(OO)2(gly)2]2-, [V2O3(OO)(gly)2]2- and [VO(OO)(gly)(H2O)]-. The 51V, 17O, 13C and 1H chemical shifts have been calculated for the theoretical geometries in all-electron DFT calculations at the UDFT-IGLO-PW91 level and have been subsequently compared with the experimental...
Density functional theory study of the oxoperoxo vanadium(V) complexes of glyco...
Justino, Licínia L. G.; Ramos, M. Luísa; Kaupp, Martin; Burrows, Hugh D.; Fiolhais, Carlos; Gil, Victor M. S.The DFT B3LYP/SBKJC method has been used to calculate the gas-phase optimized geometries of the glycolate oxoperoxo vanadium(V) complexes [V2O2(OO)2(gly)2]2-, [V2O3(OO)(gly)2]2- and [VO(OO)(gly)(H2O)]-. The 51V, 17O, 13C and 1H chemical shifts have been calculated for the theoretical geometries in all-electron DFT calculations at the UDFT-IGLO-PW91 level and have been subsequently compared with the experimental...
Oxoperoxo Vanadium(V) Complexes of l-Lactic Acid: Density Functional Theory Stu...
Justino, Licínia L. G.; Ramos, M. Luísa; Nogueira, Fernando; Sobral, Abilio J. F. N.; Geraldes, Carlos F. G. C.; Kaupp, Martin; Burrows, Hugh D.Various combinations of density functionals and pseudopotentials with associated valence basis-sets are compared for reproducing the known solid-state structure of [V2O2(OO)2l-lact2]2−cis. Gas-phase optimizations at the B3LYP/SBKJC level have been found to provide a structure that is close to that seen in the solid state by X-ray diffraction. Although this may result in part from error compensation, this optimi...
Oxoperoxo Vanadium(V) Complexes of l-Lactic Acid: Density Functional Theory Stu...
Justino, Licínia L. G.; Ramos, M. Luísa; Nogueira, Fernando; Sobral, Abilio J. F. N.; Geraldes, Carlos F. G. C.; Kaupp, Martin; Burrows, Hugh D.Various combinations of density functionals and pseudopotentials with associated valence basis-sets are compared for reproducing the known solid-state structure of [V2O2(OO)2l-lact2]2−cis. Gas-phase optimizations at the B3LYP/SBKJC level have been found to provide a structure that is close to that seen in the solid state by X-ray diffraction. Although this may result in part from error compensation, this optimi...
Multinuclear NMR study of the complexes of 6-phospho-D-gluconic acid with W(VI)...
Ramos, Luísa; Gil, Victor M. S.Three and six complexes have been identified with tungstate and molybdate, respectively, in aqueous solution, depending on pH and concentration; the structure of an important species formed with Mo(VI) is shown. ; http://www.sciencedirect.com/science/article/B6TFF-4CYWMWH-1/1/064ccb9bfba9c9434e0b22290129fed8
A multinuclear NMR study of the complexation of W(VI) with meso-2,3-dimercaptos...
Caldeira, M. Madalena; Ramos, M. Luísa; Pereira, Gilberto G.; Gil, Victor M. S.Meso-2,3-dimercaptosuccinic acid (DMSA), which is used as an antidote for heavy metal poisoning and in complexes of 99mTc for diagnostic purposes, forms several complexes with tungsten(VI) in aqueous solutions, as found by 1H, 13C, 17O and 183W NMR spectroscopy. In the pH range ~4-7, there are four complexes in which the acid acts as a bidentate ligand through one carboxyl group and the adjacent sulfhydryl grou...
Peroxovanadium(V) complexes of glycolic acid as studied by NMR spectroscopy
Justino, Licínia L. G.; Ramos, M. Luísa; Caldeira, M. Madalena; Gil, Victor M. S.Multinuclear (1H, 13C, 17O, 51V) 1D and 2D NMR spectroscopy has been used to characterize the peroxovanadium(V) complexes of glycolic acid in aqueous solution. One 2:2:2 (metal:ligand:peroxo) complex, together with a 1:1:1 and a 2:2:1 species, are found in the pH range 1-7. The 2:2:2 complex is a monoperoxo (one peroxide unit per vanadium atom) dinuclear species having a V2O3 4+ seven-coordinated metal centre. ...
Peroxovanadium(V) Complexes of L-Lactic Acid as Studied by NMR Spectroscopy
Justino, Licínia L. G.; Ramos, M. Luísa; Caldeira, M. Madalena; Gil, Victor M. S.A multinuclear (1H, 13C, 17O, 51V) 1D and 2D NMR study of the complexation of l-lactic acid with vanadium(V) and hydrogen peroxide shows that four peroxo complexes are formed in aqueous solution in the pH range 1-7. Two isomeric 2:2:1 (metal:ligand:peroxo) complexes, together with a 2:2:2 species, are found over the entire pH range. At pH values below 2 an additional 1:1:1 complex is formed. The acid was found ...
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