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.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Barraza-Jiménez D,Flores-Hidalgo MA,Galvan DH,Sánchez E,Glossman-Mitnik Ddoi
10.1007/s00894-010-0766-9subject
Has Abstractpub_date
2011-04-01 00:00:00pages
701-8issue
4eissn
1610-2940issn
0948-5023journal_volume
17pub_type
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