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Journal of Molecular Modeling

, Volume 19, Issue 5, pp 2057–2067 | Cite as

Topological analysis of tetraphosphorus oxides (P4O6+n (n = 0–4))

  • Nancy Y. Acelas
  • Diana López
  • Fanor MondragónEmail author
  • William Tiznado
  • Elizabeth Flórez
Original Paper

Abstract

Quantum chemical calculations were used to analyze the chemical bonding and the reactivity of phosphorus oxides (P4O6+n (n = 0–4)). 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.

Keywords

Atoms in molecules DFT The Fukui function Topological analysis 

Notes

Acknowledgment

The authors are grateful to EPM (Empresas Pública de Medellín)/CIIEN (Centro de Investigación e Innovación en Energía) and COLCIENCIAS (Departamento Administrativo de Ciencia, Tecnología e innovación) for financing the project 1115-4547-21979, and to the University of Antioquia for the financial support of the “Programa Sostenibilidad 2013-2014”. WT thanks Fondecyt financial support (Grant No 11090431). NA thanks “COLCIENCIAS” and the University of Antioquia for the PhD scholarship.

Supplementary material

894_2012_1633_MOESM1_ESM.doc (188 kb)
ESM 1 (DOC 188 kb)

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Copyright information

© Springer-Verlag Berlin Heidelberg 2012

Authors and Affiliations

  • Nancy Y. Acelas
    • 1
  • Diana López
    • 1
  • Fanor Mondragón
    • 1
    Email author
  • William Tiznado
    • 2
  • Elizabeth Flórez
    • 3
  1. 1.Institute of ChemistryUniversity of AntioquiaMedellínColombia
  2. 2.Departamento de Ciencias Químicas, Facultad de CienciasUniversidad Andres BelloSantiagoChile
  3. 3.Department of Basic SciencesUniversity of MedellinMedellínColombia

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