### Resumen

Quantum chemical calculations were used to analyze the chemical bonding and the reactivity of phosphorus oxides (P_{4}O_{6+n} (n=-4)). The chemical bonding was studied using topological analysis such as atoms in molecules (AIM), electron localization function (ELF), and the reactivity using the Fukui function. A classification of the P-O bonds formed in all structures was done according to the coordination number in each P and O atoms. It was found that there are five P-O bond types and these are distributed among the five phosphorus oxides structures. Results showed that there is good agreement among the evaluated properties (length, bond order, density at the critical point, and disynaptic population) and each P-O bond type. It was found that regardless of the structure in which a P-O bond type is present the topological and geometric properties do not have a significant variation. The topological parameters electron density and Laplacian of electron density show excellent linear correlation with the average length of P-O bond in each bond type for each structure. From the Fukui function analysis it was possible to predict that from P_{4}O_{6} until P_{4}O_{8} the most reactive regions are basins over the P.

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

Páginas (desde-hasta) | 2057-2067 |

Número de páginas | 11 |

Publicación | Journal of Molecular Modeling |

Volumen | 19 |

N.º | 5 |

DOI | |

Estado | Published - 2013 |

### Huella dactilar

### ASJC Scopus subject areas

- Catalysis
- Computer Science Applications
- Physical and Theoretical Chemistry
- Organic Chemistry
- Computational Theory and Mathematics
- Inorganic Chemistry

### Citar esto

_{4}O

_{6+n}(n=-4)).

*Journal of Molecular Modeling*,

*19*(5), 2057-2067. https://doi.org/10.1007/s00894-012-1633-7

}

_{4}O

_{6+n}(n=-4))',

*Journal of Molecular Modeling*, vol. 19, n.º 5, pp. 2057-2067. https://doi.org/10.1007/s00894-012-1633-7

**Topological analysis of tetraphosphorus oxides (P _{4}O _{6+n} (n=-4)).** / Acelas, Nancy Y.; López, Diana; Mondragón, Fanor; Tiznado, William; Flórez, Elizabeth.

Resultado de la investigación: Article

TY - JOUR

T1 - Topological analysis of tetraphosphorus oxides (P4O 6+n (n=-4))

AU - Acelas, Nancy Y.

AU - López, Diana

AU - Mondragón, Fanor

AU - Tiznado, William

AU - Flórez, Elizabeth

PY - 2013

Y1 - 2013

N2 - Quantum chemical calculations were used to analyze the chemical bonding and the reactivity of phosphorus oxides (P4O6+n (n=-4)). The chemical bonding was studied using topological analysis such as atoms in molecules (AIM), electron localization function (ELF), and the reactivity using the Fukui function. A classification of the P-O bonds formed in all structures was done according to the coordination number in each P and O atoms. It was found that there are five P-O bond types and these are distributed among the five phosphorus oxides structures. Results showed that there is good agreement among the evaluated properties (length, bond order, density at the critical point, and disynaptic population) and each P-O bond type. It was found that regardless of the structure in which a P-O bond type is present the topological and geometric properties do not have a significant variation. The topological parameters electron density and Laplacian of electron density show excellent linear correlation with the average length of P-O bond in each bond type for each structure. From the Fukui function analysis it was possible to predict that from P4O6 until P4O8 the most reactive regions are basins over the P.

AB - Quantum chemical calculations were used to analyze the chemical bonding and the reactivity of phosphorus oxides (P4O6+n (n=-4)). The chemical bonding was studied using topological analysis such as atoms in molecules (AIM), electron localization function (ELF), and the reactivity using the Fukui function. A classification of the P-O bonds formed in all structures was done according to the coordination number in each P and O atoms. It was found that there are five P-O bond types and these are distributed among the five phosphorus oxides structures. Results showed that there is good agreement among the evaluated properties (length, bond order, density at the critical point, and disynaptic population) and each P-O bond type. It was found that regardless of the structure in which a P-O bond type is present the topological and geometric properties do not have a significant variation. The topological parameters electron density and Laplacian of electron density show excellent linear correlation with the average length of P-O bond in each bond type for each structure. From the Fukui function analysis it was possible to predict that from P4O6 until P4O8 the most reactive regions are basins over the P.

KW - Atoms in molecules

KW - DFT

KW - The Fukui function

KW - Topological analysis

UR - http://www.scopus.com/inward/record.url?scp=84892957315&partnerID=8YFLogxK

U2 - 10.1007/s00894-012-1633-7

DO - 10.1007/s00894-012-1633-7

M3 - Article

AN - SCOPUS:84892957315

VL - 19

SP - 2057

EP - 2067

JO - Journal of Molecular Modeling

JF - Journal of Molecular Modeling

SN - 1610-2940

IS - 5

ER -

_{4}O

_{6+n}(n=-4)). Journal of Molecular Modeling. 2013;19(5):2057-2067. https://doi.org/10.1007/s00894-012-1633-7