Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Calculation of the NMR Chemical Shift for a 3d$^2$ System in a Strong Crystal Field of Octahedral Symmetry

  • Ahn, Sang-Woon (Department of Chemistry, Jeonbug National University) ;
  • Kim, Dong-Hee (Department of Chemistry, Jeonbug National University) ;
  • Park, Eui-Suh (Department of Chemistry, Jeonbug National University)
  • Published : 1985.04.20
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Abstract

The NMR chemical shift arising from 3d electron spin dipolar nuclear spin angular momentum interactions for a 3d$^2$ system in a strong crystal field environment of octahedral symmetry has been investigated when the fourfold axis is chosen to be our axis of quantization. The NMR shift is separated into the contribution of 1/R$^5$ and 1/R$^7$ terms. A comparision of the multipolar terms with nonmultipolar results shows that the 1/R$^5$ term contributes dominantly to the NMR shift and there is in good agreement between the exact solution and the multipolar results when R ${\ge}$ 0.25. A temperature dependence analysis may lead to the results that the 1/T$^2$ term has the dominant contribution to the NMR shift for a paramagnetic 3d$^2$ system but the contribution of the 1/T term may not be negligible.

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