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Computational characterization of sodium selenite using density functional theory

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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.

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Acknowledgments

D.B.J. and E.S. are researchers from CONACYT and CIAD, D.G.M. is a researcher from CONACYT and CIMAV, DH.G. is a researcher from CNyN at Universidad Nacional Autónoma de México (UNAM). A.F.H. is grateful for the doctoral scholarship granted by the Consejo Nacional de Ciencia y Tecnología (CONACYT).

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Authors and Affiliations

  1. Centro de Investigación en Alimentación y Desarrollo, A.C. Unidad Delicias, Av. 4ª Sur 3820, Fracc. Vencedores del Desierto. Cd, Delicias Chih, México, 33089

    Diana Barraza-Jiménez & Esteban Sánchez

  2. Centro de Investigación en Materiales Avanzados, S.C., M. de Cervantes 120, Complejo Industrial Chihuahua, Chihuahua Chih, México, 31109

    Manuel Alberto Flores-Hidalgo & Daniel Glossman-Mitnik

  3. Centro de Nanociencias y Nanotecnología-Universidad Nacional Autónoma de México, Carretera Tijuana-Ensenada Km 107. Ensenada, Baja California, México, 22800

    Donald H. Galvan

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  1. Diana Barraza-Jiménez
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  2. Manuel Alberto Flores-Hidalgo
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  3. Donald H. Galvan
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Correspondence to Diana Barraza-Jiménez.

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Barraza-Jiménez, D., Flores-Hidalgo, M.A., Galvan, D.H. et al. Computational characterization of sodium selenite using density functional theory. J Mol Model 17, 701–708 (2011). https://doi.org/10.1007/s00894-010-0766-9

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