### Resumen

Can relativistic effects modify the NICS and the B^{ind} values? In this manuscript we evaluate the relativistic corrections incorporated via the zeroth-order regular approximation to the calculations of nucleus-independent chemical shifts and the induced magnetic field (B^{ind}) in the E _{12}
^{2-} spherenes (E = Ge, Sn, Pb). We found that both electron delocalization descriptors are strongly affected by the relativistic corrections. For instance, for plumbaspherene, the difference in values from the nonrelativistic to the relativity-included calculation is almost 40 ppm! Our results show that the changes observed in the NICS and B^{ind} values in the title cages are a consequence of the treatment of the relativistic effects. If these effects are included as scalar or spin-orbit calculations, then we can establish the next trend: Ge_{12}
^{2-} is a nonaromatic species, Sn_{12}
^{2-} is a low aromatic species, and Pb _{12}
^{2-} is strongly aromatic, according to calculated NICS and B^{ind} values. Thus, any prediction of electron delocalization in molecules containing heavy elements without considering an adequate treatment for relativistic effects may lead to an erroneous chemical interpretation.

Idioma original | Inglés |
---|---|

Páginas (desde-hasta) | 2701-2705 |

Número de páginas | 5 |

Publicación | Journal of Chemical Theory and Computation |

Volumen | 6 |

N.º | 9 |

DOI | |

Estado | Publicada - 14 sep 2010 |

### Huella digital

### Citar esto

*Journal of Chemical Theory and Computation*,

*6*(9), 2701-2705. https://doi.org/10.1021/ct100304c