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Calculation of the diamagnetic shielding of the nuclei by the point-charge approximation

Abstract

It is shown that the diamagnetic shielding of the nuclei can be calculated to a good accuracy by using point-charge approximation. Very good results were obtained by the semiempirical SCC-MO method employing Clementi-Raimondi AO basis set.

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Maksić, Z.B., Rupnik, K. Calculation of the diamagnetic shielding of the nuclei by the point-charge approximation. Theoret. Chim. Acta 62, 397–401 (1983). https://doi.org/10.1007/BF00547895

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Key words

  • Magnetic shielding of the nuclei
  • Semiempirical calculation of NMR chemical shift