Journal of Molecular Modeling

, Volume 17, Issue 4, pp 701–708

Computational characterization of sodium selenite using density functional theory

  • Diana Barraza-Jiménez
  • Manuel Alberto Flores-Hidalgo
  • Donald H. Galvan
  • Esteban Sánchez
  • Daniel Glossman-Mitnik
Original Paper

DOI: 10.1007/s00894-010-0766-9

Cite this article as:
Barraza-Jiménez, D., Flores-Hidalgo, M.A., Galvan, D.H. et al. J Mol Model (2011) 17: 701. doi:10.1007/s00894-010-0766-9

Abstract

In this theoretical study we used density functional theory to calculate the molecular and crystalline structures of sodium selenite. Our structural results were compared with experimental data. From the molecular structure we determined the ionization potential, electronic affinity, and global reactivity parameters like electronegativity, hardness, softness and global electrophilic index. A significant difference in the IP and EA values was observed, and this difference was dependent on the calculation method used (employing either vertical or adiabatic energies). Thus, values obtained for the electrophilic index (2.186 eV from vertical energies and 2.188 eV from adiabatic energies) were not significantly different. Selectivity was calculated using the Fukui functions. Since the Mulliken charge study predicted a negative value, it is recommended that AIM should be used in selectivity characterization. It was evident from the selectivity index that sodium atoms are the most sensitive sites to nucleophilic attack. The results obtained in this work provide data that will aid the characterization of compounds used in crop biofortification.

Keywords

Molecular structure sodium seleniteCrystal structure sodium seleniteGlobal electrophilic indexFukui functionsBiofortification

Copyright information

© Springer-Verlag 2010

Authors and Affiliations

  • Diana Barraza-Jiménez
    • 1
  • Manuel Alberto Flores-Hidalgo
    • 2
  • Donald H. Galvan
    • 3
  • Esteban Sánchez
    • 1
  • Daniel Glossman-Mitnik
    • 2
  1. 1.Centro de Investigación en Alimentación y Desarrollo, A.C. Unidad DeliciasDelicias ChihMéxico
  2. 2.Centro de Investigación en Materiales AvanzadosChihuahua ChihMéxico
  3. 3.Centro de Nanociencias y Nanotecnología-Universidad Nacional Autónoma de MéxicoBaja CaliforniaMéxico