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.

Molekularstruktur und Fluoreszenz aus ππ*-angeregten Zuständen organischer Moleküle/ Molecular Structure and Fluorescence from ππ* Excited States of Organic Molecules

1975 ◽  
Vol 30 (12) ◽  
pp. 1691-1695
Author(s):  
Filip Fratev
Keyword(s):  
Molecular Structure ◽  
Excited States ◽  
Organic Molecules ◽  
Preceding Paper ◽  
Molecular Structures ◽  
Dual Fluorescence ◽  
Large Classes ◽  
Conjugated Organic Molecules

Abstract Molecular The classification of the types of excited molecular structures suggested in a preceding paper1, can be used for interpretation and prediction of fluorescence ability of large classes of conjugated organic molecules. Possible electronic conditions for S2- and dual fluorescence are discussed. An extension of Kasha's rule is suggested.

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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