Appraisal of Through-Bond and Through-Space Substituent Effects via Molecular Electrostatic Potential Topography

2010 ◽  
Vol 114 (46) ◽  
pp. 12330-12333 ◽  
Author(s):  
Fareed Bhasha Sayyed ◽  
Cherumuttathu H. Suresh ◽  
Shridhar R. Gadre
Keyword(s):  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
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.

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).

Sign in / Sign up

Export Citation Format

Share Document