Is gluconate a good model for isosaccharinate in uranyl(VI) chemistry? A DFT study.

@article{Birjkumar2012IsGA,
  title={Is gluconate a good model for isosaccharinate in uranyl(VI) chemistry? A DFT study.},
  author={Krishna Hassomal Birjkumar and Nicholas D. Bryan and Nikolas Kaltsoyannis},
  journal={Dalton transactions},
  year={2012},
  volume={41 18},
  pages={5542-52}
}
The geometries, relative energies and spectroscopic properties of a range of α-isosaccharinate complexes of uranyl(VI) are studied computationally using ground state and time-dependent density functional theory. The effect of pH is accommodated by varying the number of water and hydroxide ligands accompanying isosaccharinate in the equatorial plane of the uranyl unit. For 1 : 1 complexes, the calculated uranyl ν(asym) stretching frequency decreases as pH increases, in agreement with previous… CONTINUE READING