Temperature‐dependent approach to chemical reactivity concepts in density functional theory
The chemical reactivity concepts of density functional theory are studied through a unified
view in the temperature‐dependent approach provided by the grand canonical ensemble …
view in the temperature‐dependent approach provided by the grand canonical ensemble …
Reactivity dynamics
The chemical reactivity of a molecule as a whole or of an atom in a molecule varies during a
chemical reaction. A variation of global and local reactivity descriptors in the course of a …
chemical reaction. A variation of global and local reactivity descriptors in the course of a …
Carbazole derivatives: synthesis, spectroscopic characterization, antioxidant activity, molecular docking study, and the quantum chemical calculations
A various carbazole derivatives were synthesized for the synthesis 2, 3-Dihydro-1 H-
carbazol-4 (9H)-one O-acetyl oxime (3), ethyl 2-(2, 3, 4, 9-tetrahydrospiro [carbazole-1, 2 …
carbazol-4 (9H)-one O-acetyl oxime (3), ethyl 2-(2, 3, 4, 9-tetrahydrospiro [carbazole-1, 2 …
Reactivity and charge transfer beyond the parabolic model: The “| Δμ| big is good” principle
We discuss an extension of the venerable Parr‐Pearson parabolic charge transfer model
that explicitly includes 3rd order effects. We then use this new model to provide new …
that explicitly includes 3rd order effects. We then use this new model to provide new …
Molecular interactions from the density functional theory for chemical reactivity: The interaction energy between two-reagents
Reactivity descriptors indicate where a reagent is most reactive and how it is most likely to
react. However, a reaction will only occur when the reagent encounters a suitable reaction …
react. However, a reaction will only occur when the reagent encounters a suitable reaction …
Chemical hardness of mesoscopic electrochemical systems directly analyzed from experimental data
The absolute chemical hardness η for a chemical system under a steady external potential υ
containing N electrons and an energy E (N) was defined by Robert Parr and Ralph Pearson …
containing N electrons and an energy E (N) was defined by Robert Parr and Ralph Pearson …
The HSAB principle from a finite-temperature grand-canonical perspective
We provide a new proof for Pearson's hard/soft acid/base (HSAB) principle. Unlike
alternative proofs, we do not presuppose a simplified parabolic dependence on the energy …
alternative proofs, we do not presuppose a simplified parabolic dependence on the energy …
Thermodynamic responses of electronic systems
We present how the framework of the temperature-dependent chemical reactivity theory can
describe the panorama of different types of interactions between an electronic system and …
describe the panorama of different types of interactions between an electronic system and …
Well-normalized charge-transfer models: a more general derivation of the hard/soft-acid/base principle
We provide a general (yet elementary) proof of Pearson's hard/soft acid/base principle.
Contrary to previous attempts to justify this rule, we go beyond the venerable parabolic …
Contrary to previous attempts to justify this rule, we go beyond the venerable parabolic …
Thermodynamic justification for the parabolic model for reactivity indicators with respect to electron number and a rigorous definition for the electrophilicity: The …
The temperature-dependence of the Helmholtz free energy with respect to the number of
electrons is analyzed within the framework of the Grand Canonical Ensemble. At the zero …
electrons is analyzed within the framework of the Grand Canonical Ensemble. At the zero …