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RISTheoretical evaluation of the organocatalytic behavior of the negatively charged carbon atom in a fused five-member ring in carbon dioxide transformation to methanol
, not only has the lowest activation Gibbs free energy in the CO2 activation step but also is more favorable, thermodynamically. The minimum value of the molecular electrostatic potential demonstrates that the negatively charged carbon atom is more potent...
Phosphorus Ylides as a New Class of Compounds in CO2 Activation: Thermodynamic and Kinetic Studies
an acceptable correlation between the Gibbs energy of the reaction and the minimum of the molecular electrostatic potential (MESP) (Vmin) was obtained. The product of the reaction is P-ylide-CO2 adducts. Because of a more negative character of the Vmin values...
Understanding the thermodynamic and kinetic performances of the substituted phosphorus ylides as a new class of compounds in carbon dioxide activation
The investigation of thermodynamic and kinetic behavior of the carbon dioxide activation in the presence of the phosphorus ylides (P-ylides) is the main purpose of this study. Different substituents on the carbon atom of ...
Computational study of the intramolecular proton transfer between 6-hydroxypicolinic acid tautomeric forms and intermolecular hydrogen bonding in their dimers
. The dimerizations energies were also estimated as the results showed that the stability of 6HPA tautomer dimer structures is directly affected by the distance of intermolecular hydrogen bonding and electrostatic potential (ESP) value in the tautomer dimer....
Computational study of the intramolecular proton transfer reactions of dipicolinic acid (pyridine-2,6-dicarboxylic acid) and its dimers
in the gas phase than solution. Results also show that the stability of DPA dimers in the gas phase is directly affected by the hydrogen bond angle and electrostatic potential (ESP) value in the dimer structure....