Encontrados 4 documentos, a visualizar página 1 de 1
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...
| Financiadores do RCAAP | |||||||
|
|
|
|
|
|
||