scholarly journals The molecular electrostatic potential analysis of solutes and water clusters: a straightforward tool to predict the geometry of the most stable micro-hydrated complexes of β-propiolactone and formamide

2018 ◽  
Vol 137 (11) ◽  
Author(s):  
Cairedine Kalai ◽  
Mohammad Esmaïl Alikhani ◽  
Emilie-Laure Zins
Keyword(s):  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Water Clusters ◽  
Potential Analysis ◽  
Hydrated Complexes

Hybrid QTAIM and electrostatic potential-based quantum topology phase diagrams for water clusters

2015 ◽  
Vol 17 (23) ◽  
pp. 15258-15273 ◽  
Author(s):  
Anmol Kumar ◽  
Shridhar R. Gadre ◽  
Xiao Chenxia ◽  
Xu Tianlv ◽  
Steven Robert Kirk ◽  
...  
Keyword(s):  
Charge Density ◽  
Phase Diagrams ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Water Clusters ◽  
Scalar Fields ◽  
Electronic Charge ◽  
Electronic Charge Density ◽  
Quantum Topology

The topological diversity of sets of isomers of water clusters (W = H2O)n, 7 ≤ n ≤ 10, is analyzed employing the scalar fields of total electronic charge density ρ(r) and the molecular electrostatic potential (MESP).

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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