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.

scholarly journals Computational Study of Solvation Free Energy, Dipole Moment, Polarizability, Hyperpolarizability and Molecular Properties of Betulin, a Constituent of Corypha taliera (Roxb.)

2017 ◽  
Vol 16 (1) ◽  
pp. 1-9 ◽  
Author(s):  
Mohammad Firoz Khan ◽  
Ridwan Bin Rashid ◽  
Md Aslam Hossain ◽  
Mohammad A Rashid
Keyword(s):  
Free Energy ◽  
Dipole Moment ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Chemical Potential ◽  
Solvation Free Energy ◽  
Molecular Properties ◽  
Mulliken Charge ◽  
Chemical Hardness ◽  
Electrophilicity Index

Ab initio calculations were carried out to studysolvation free energy, dipole moment, molecular electrostatic potential (MESP), Mulliken charge distribution, polarizability, hyperpolarizability and different molecular properties like global reactivity descriptors (chemical hardness, softness, chemical potential, electronegativity, electrophilicity index) of betulin. B3LYP/6-31G(d,p) level of theory was used to optimize the structure both in gas phase and in solution. The solvation free energy, dipole moment and molecular properties were calculated by applying the Solvation Model on Density (SMD) in six solvent systems namely water, dimethyl sulfoxide (DMSO), acetonitrile, n-octanol, chloroform and carbontetrachloride. The solvation free energy of betulin increases with decreasing polarity of the solvent. No systematic trend of hyperpolarizability with solvent polarity is found. Molecular electrostatic potential (MESP) and Mulliken population analysis (MPA) reveal that the most possible sites for nucleophilic attack are C30, H76 and H77 and electrophilic attack are O1 and O2 among the atoms in betulin. However, the dipole moment, polarizability, chemical potential, electronegativity and electrophilicity index of betulin increase on going from non-polar to polar solvents. Chemical hardness was also increased with decreasing polarity of the solvent and opposite relation was found in the case of softness. These results provide better understanding of the stability and reactivity of betulin in different solvent systems.Dhaka Univ. J. Pharm. Sci. 16(1): 1-9, 2017 (June)

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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