Dual descriptor and molecular electrostatic potential: complementary tools for the study of the coordination chemistry of ambiphilic ligands

2014 ◽  
Vol 16 (29) ◽  
pp. 15558-15569 ◽  
Author(s):  
Frédéric Guégan ◽  
Pierre Mignon ◽  
Vincent Tognetti ◽  
Laurent Joubert ◽  
Christophe Morell
Keyword(s):  
Coordination Chemistry ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Dual Descriptor ◽  
Predictive Tool ◽  
Potential Analysis

The possibility to retrieve the coordinating properties of ligands by a combined dual descriptor and molecular electrostatic potential analysis is shown, yielding a potentially predictive tool of their ambiphilicity and selectivity.

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

2021 ◽  
Vol 15 (3) ◽  
pp. 343-351
Author(s):  
Sellami Mohamed ◽  
◽  
Barkat Djamel ◽  
Hachani Salah Eddine ◽  
◽  
...  
Keyword(s):  
Transition Metal ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Dft Study ◽  
Chemical Hardness ◽  
Electrophilicity Index ◽  
Scientific Contribution ◽  
Potential Analysis ◽  
Gap Energy

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.

Electronic effect of ligands vs. reduction potentials of Fischer carbene complexes of chromium: a molecular electrostatic potential analysis

2018 ◽  
Vol 42 (22) ◽  
pp. 18217-18224 ◽  
Author(s):  
Bai Amutha Anjali ◽  
Cherumuttathu H. Suresh
Keyword(s):  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Electronic Effect ◽  
Reduction Potential ◽  
Powerful Predictor ◽  
Fischer Carbene Complexes ◽  
Carbene Complexes ◽  
Potential Analysis ◽  
Fischer Carbene ◽  
Reduction Potentials

Molecular electrostatic potential at the chromium centre (VCr) emerges as a powerful predictor of reduction potential (E0).

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