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  3. Volume 15, Number 3, 2021
  4. Assessing the Effects of Substitution and Substituent Position on the Reactivity of Salicylideneaniline Ligands to Coordinate Transition Metal(II) Ions: a DFT Study

Assessing the Effects of Substitution and Substituent Position on the Reactivity of Salicylideneaniline Ligands to Coordinate Transition Metal(II) Ions: a DFT Study

JCCT.
2021;
Volume 15, Number 3
: pp. 343–351
https://doi.org/10.23939/chcht15.03.343
Authors:
  1. Mohamed Sellami
  2. Djamel Barkat
  3. Salah Eddine Hachani
1
Laboratory of Molecular Chemistry and Environment, University of Biskra
2
Laboratory of Molecular Chemistry and Environment, University of Biskra
3
Applied Chemistry Laboratory, University of Biskra

The present scientific contribution aims to investigate computationally the effects of substitution and substituent position on the reactivity of a series of salicylideneaniline derivatives ligands containing 13 molecules. Global reactivity parameters such as the EHOMO, ELUMO, gap energy, electronegativity, chemical hardness, chemical softness, electrophilicity index, and molecular electrostatic potential analysis (MESP) have been calculated at DFT/B3LYP/TZP level of theory and then well discussed to give valuable explanations for the effects of substitution and substituent position on the reactivity of the studied ligands.

reactivity
salicylideneaniline
ligands
DFT
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