Quantitative Assessment of Substituent Effects on Cation−π Interactions Using Molecular Electrostatic Potential Topography

2011 ◽  
Vol 115 (33) ◽  
pp. 9300-9307 ◽  
Author(s):  
Fareed Bhasha Sayyed ◽  
Cherumuttathu H. Suresh
Keyword(s):  
Electrostatic Potential ◽  
Quantitative Assessment ◽  
Molecular Electrostatic Potential ◽  
Substituent Effects ◽  
Π Interactions

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.

Use of molecular electrostatic potential for quantitative assessment of inductive effect

2008 ◽  
Vol 10 (43) ◽  
pp. 6492 ◽  
Author(s):  
Cherumuttathu H. Suresh ◽  
P. Alexander ◽  
K. Periya Vijayalakshmi ◽  
P. K. Sajith ◽  
Shridhar R. Gadre
Keyword(s):  
Electrostatic Potential ◽  
Quantitative Assessment ◽  
Molecular Electrostatic Potential ◽  
Inductive Effect

Cooperative and substitution effects in enhancing the strength of fluorine bonds by anion−π interactions

2015 ◽  
Vol 93 (11) ◽  
pp. 1169-1175 ◽  
Author(s):  
Mehdi D. Esrafili ◽  
Fariba Mohammadian-Sabet ◽  
Mohammad Mehdi Baneshi
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Atoms In Molecules ◽  
Substitution Effects ◽  
Cooperative Effects ◽  
Π Interactions ◽  
Binding Distance

In this work, the cooperative effects between anion−π and fluorine bond interactions are studied by ab initio calculations at the MP2/6-311++G** level. Cooperative effects are observed in complexes in which anion−π and fluorine bond interactions coexist. For each complex, the shortening of the binding distance in the fluorine bond is more prominent than that in the anion−π bond. Favorable cooperativity energies are found with values that range between –0.51 and –0.76 kcal/mol. The atoms in molecules and molecular electrostatic potential analyses are carried out for these complexes to understand the nature of anion−π and fluorine bond interactions and the origin of the cooperativity.

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.

Theoretical study of hydrogen bonding interactions in substituted nitroxide radicals

2021 ◽  
Author(s):  
Thufail M. Ismail ◽  
Neetha Mohan ◽  
P. K. Sajith
Keyword(s):  
Hydrogen Bonding ◽  
Interaction Energy ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Theoretical Study ◽  
Nitroxide Radicals ◽  
Hydrogen Bonding Interactions ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Interaction energy (Eint) of hydrogen bonded complexes of nitroxide radicals can be assessed in terms of the deepest minimum of molecular electrostatic potential (Vmin).

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