Reactivity Indices related to DFT Theory, the Electron Localization Function (ELF) and Non-Covalent Interactions (NCI) Calculations in the Formation of the non-Halogenated Pyruvic Esters in Solution

Authors

  • Souad Jorio Faculty of Sciences El Jadida
  • Mohammed Salah Faculty of Sciences, University Chouaib Doukkali El Jadida
  • Hassna Abou El Makarim Faculty of Sciences, University Mohammed V Rabat Agdal
  • Mohammed Tabyaoui Faculty Of Sciences, University of Mohamed V, Rabat

DOI:

https://doi.org/10.13171/mjc8619072612sj

Abstract

The non-halogenated pyruvic esters are essential compounds, considering that they exhibit particular properties, due to the proximity of two functional groups: carbonyl and ester. These molecules can be obtained from the approach of the Lewis acid MgI2 on the iodinated pyruvic ester by using sodium hydrogen sulfite in aqueous solution, which selectively reduces the carbon-iodine bond of the iodinated pyruvic ester. The sites of attack of hydrogen sulfite of this reaction remained uncertain and were the subject of a debate between the experimenters. Our aim in this work is to determine the more favorable sites of attack by using the local indices (Parr functions). To approve the structure of the reagents, we have conducted a topological analysis of electron localization function (ELF). To reveal the type of interaction in the "ester pyruvic-hydrogen sulfite" complex, we have performed a non-covalent interactions (NCI) calculation. The analysis of local indices and NCI analysis of electron density indicate that the approach of the hydrogen sulfite ion will take place on the iodine atom elucidating the preferable site of the attack.

Author Biographies

Souad Jorio, Faculty of Sciences El Jadida

Department of Chemistry

Mohammed Salah, Faculty of Sciences, University Chouaib Doukkali El Jadida

Department of Chemistry

Hassna Abou El Makarim, Faculty of Sciences, University Mohammed V Rabat Agdal

Department of Chemistry

Mohammed Tabyaoui, Faculty Of Sciences, University of Mohamed V, Rabat

Depaertment of Chemistry

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Published

2019-07-26

Issue

Section

Theoretical Chemistry