Browsing by Subject "Hammett constants"

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Assessment of stereoelectronic factors that influence the CO2 fixation ability of N-Heterocyclic carbenes: A DFT study

Ajitha, M J; Suresh, C H (American Chemical Society, 2012-01-20)

The CO2 fixation ability of N-heterocyclic carbenes (NHC) has been assessed on the basis of electronic and steric properties of the N- and C-substituents,measured in terms of molecular electrostatic potential minimum, ...
Quantitative assessment of substituent effects on cation-pi interactions using molecular electrostatic potential topography

Sayyed, F B; Suresh, C H (American Chemical Society, 2011)

A molecular electrostatic potential (MESP) topography based approach has been proposed to quantify the substituent effects on cation-pi interactions in complexes of mono-, di-, tri-, and hexasubstituted benzenes with Li(+), ...
Quantitative assessment of the stereoelectronic profile of phosphine ligands

Jomon Mathew; Tinto Thomas; Suresh, C H (American Chemical Society, 2007)

The stereoelectronic profile of a variety of phosphine ligands (PR3) have been estimated using a combined approach of quantum mechanics (QM) and molecular mechanics (MM). The quantum mechanically derived molecular electrostatic ...

Now showing items 1-3 of 3

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