Predicting reduction potentials of 1,3,6-triphenyl fulvenes using molecular electrostatic potential analysis of substituent effects

2018 ◽  
Vol 39 (15) ◽  
pp. 881-888 ◽  
Author(s):  
Bai Amutha Anjali ◽  
Cherumuttathu H. Suresh
Keyword(s):  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Substituent Effects ◽  
Potential Analysis ◽  
Reduction Potentials

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).

Assessment of the electron donor properties of substituted phenanthroline ligands in molybdenum carbonyl complexes using molecular electrostatic potentials

2018 ◽  
Vol 42 (5) ◽  
pp. 3602-3608 ◽  
Author(s):  
Geetha S. Remya ◽  
Cherumuttathu H. Suresh
Keyword(s):  
Metal Complex ◽  
Electron Donor ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Substituent Effects ◽  
Carbonyl Complexes ◽  
Molecular Electrostatic Potentials ◽  
Potential Analysis ◽  
Molybdenum Carbonyl ◽  
Phenanthroline Ligands

Molecular electrostatic potential analysis of substituent effects in phenanthroline ligands clearly suggests that the coordination strength of the ligand to a metal complex is highly predictable solely from the quantification of substituent effects.

Quantification and classification of substituent effects in organic chemistry: a theoretical molecular electrostatic potential study

2016 ◽  
Vol 18 (30) ◽  
pp. 20615-20626 ◽  
Author(s):  
Geetha S. Remya ◽  
Cherumuttathu H. Suresh
Keyword(s):  
Organic Chemistry ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Organic Molecules ◽  
Substituent Effects ◽  
Conjugated Organic Molecules ◽  
Hammett Constants ◽  
Strong Linear Correlation ◽  
Potential Parameters

The molecular electrostatic potential parameters show a strong linear correlation with Hammett constants and serve as tools for designing π-conjugated organic molecules with highly tuned electronic properties.

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.

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.

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