Solid-State Magic Angle Spinning NMR Spectroscopy and DFT Studies of Oxovanadium ( V ) Complexes Mimicking the Active Site of Vanadium Haloperoxidases

@inproceedings{PooransinghSolidStateMA,
  title={Solid-State Magic Angle Spinning NMR Spectroscopy and DFT Studies of Oxovanadium ( V ) Complexes Mimicking the Active Site of Vanadium Haloperoxidases},
  author={Neela Pooransingh and Ekaterina Pomerantseva and Martin Ebel and Sven Jantzen and Dieter Rehder and Tatyana Polenova}
}
A series of 11 oxovanadium(V) complexes mimicking the active site of vanadium haloperoxidases have been investigated by 51V magic angle spinning NMR spectroscopy and density functional theory (DFT). The MAS spectra are dominated by the anisotropic quadrupolar and chemical shielding interactions; for these compounds, CQ ranges from 3 to 8 MHz, and δσ is in the range 340−730 ppm. The quadrupolar coupling and chemical shielding tensors as well as their relative orientations have been determined by… CONTINUE READING