Density Functional Study of Cobalt-59 Nuclear Magnetic Resonance Chemical Shifts and Shielding Tensor Elements in Co ( III ) Complexes

@inproceedings{Godbout1997DensityFS,
  title={Density Functional Study of Cobalt-59 Nuclear Magnetic Resonance Chemical Shifts and Shielding Tensor Elements in Co ( III ) Complexes},
  author={Nathalie Godbout and Eric Oldfield},
  year={1997}
}
A density functional method has been used to successfully predict the isotropic 59Co nuclear magnetic resonance (NMR) chemical shifts of the following anionic, cationic and neutral Co(III) complexes: [Co(CN) 6], [Co(NH3)6], [Co(NO2)6], [Co(NH3)4CO3], Co(acac) 3, and [Co(en) 3]. Isotropic chemical shifts are wellreproduced by using Wachters’ cobalt basis set and uniform 6-31G* basis sets on the light atoms, together with the use of the B3LYP hybrid functional. In addition, the principal elements… CONTINUE READING