### Resumen

Four different ways to condense the Fukui function are compared. Three of them perform a numerical integration over different basins to define the condensed Fukui function, and the other one is the most traditional Fukui function using Mulliken population analysis. The basins are chosen to be the basins of the electron density (AIM), the basins of the electron localization function (ELF), and the basins of the Fukui function itself. The use of the last two basins is new and presented for the first time here. It is found that the last three methods yield results which are stable against a change in the basis set. The condensed Fukui function using the basins of the ELF is not able to give information on the reactivity of an acceptor molecule. In general, the condensed Fukui function using the basins of the density or the basins of the Fukui function describe the reactivity trends well. The latter is preferred, because it only contains information about the Fukui function itself and it gives the right information for donor as well as acceptor centers.

Idioma original | English |
---|---|

Páginas (desde-hasta) | 3220-3224 |

Número de páginas | 5 |

Publicación | Journal of Physical Chemistry A |

Volumen | 109 |

N.º | 14 |

DOI | |

Estado | Published - 14 abr 2005 |

### Huella dactilar

### ASJC Scopus subject areas

- Physical and Theoretical Chemistry

### Citar esto

*Journal of Physical Chemistry A*,

*109*(14), 3220-3224. https://doi.org/10.1021/jp0450787

}

*Journal of Physical Chemistry A*, vol. 109, n.º 14, pp. 3220-3224. https://doi.org/10.1021/jp0450787

**Comparison among four different ways to condense the Fukui function.** / Tiznado, W.; Chamorro, E.; Contreras, R.; Fuentealba, P.

Resultado de la investigación: Article

TY - JOUR

T1 - Comparison among four different ways to condense the Fukui function

AU - Tiznado, W.

AU - Chamorro, E.

AU - Contreras, R.

AU - Fuentealba, P.

PY - 2005/4/14

Y1 - 2005/4/14

N2 - Four different ways to condense the Fukui function are compared. Three of them perform a numerical integration over different basins to define the condensed Fukui function, and the other one is the most traditional Fukui function using Mulliken population analysis. The basins are chosen to be the basins of the electron density (AIM), the basins of the electron localization function (ELF), and the basins of the Fukui function itself. The use of the last two basins is new and presented for the first time here. It is found that the last three methods yield results which are stable against a change in the basis set. The condensed Fukui function using the basins of the ELF is not able to give information on the reactivity of an acceptor molecule. In general, the condensed Fukui function using the basins of the density or the basins of the Fukui function describe the reactivity trends well. The latter is preferred, because it only contains information about the Fukui function itself and it gives the right information for donor as well as acceptor centers.

AB - Four different ways to condense the Fukui function are compared. Three of them perform a numerical integration over different basins to define the condensed Fukui function, and the other one is the most traditional Fukui function using Mulliken population analysis. The basins are chosen to be the basins of the electron density (AIM), the basins of the electron localization function (ELF), and the basins of the Fukui function itself. The use of the last two basins is new and presented for the first time here. It is found that the last three methods yield results which are stable against a change in the basis set. The condensed Fukui function using the basins of the ELF is not able to give information on the reactivity of an acceptor molecule. In general, the condensed Fukui function using the basins of the density or the basins of the Fukui function describe the reactivity trends well. The latter is preferred, because it only contains information about the Fukui function itself and it gives the right information for donor as well as acceptor centers.

UR - http://www.scopus.com/inward/record.url?scp=17444364849&partnerID=8YFLogxK

U2 - 10.1021/jp0450787

DO - 10.1021/jp0450787

M3 - Article

C2 - 16833651

AN - SCOPUS:17444364849

VL - 109

SP - 3220

EP - 3224

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

SN - 1089-5639

IS - 14

ER -