Add to ORKGAbstract. A brief perspective of the development of the density functional theory of chemical reactivity since the identification of the chemical potential with the electronegativity in 1978 is presented. The reactivity concepts are examined together with the chemical principles associated with them. Then, the interaction energy between a nucleophile and an electrophile is analyzed in order to illustrate the relevance of these concepts to characterize global reactivity and site selectivity trends. Key words: Density functional theory, electronegativity, chemical potential, hardness, Fukui function, dual descriptor. Resumen. Se presenta una breve perspectiva del desarrollo de la teoría de funcionales de la densidad de la reactividad química,...
Reactivity descriptors indicate where a reagent is most reactive and how it is most likely to react....
Theoretical reactivity indices based on the conceptual Density Functional Theory (DFT) have become a...
In a previous work we have presented a numerical procedure for the calculation of the internal chemi...
The fundaments of the modern Density Functional Theory (DFT), its basic theorems, principles and met...
The fundaments of the modern Density Functional Theory (DFT), its basic theorems, principles and met...
In the first paper of this series, the authors derived an expression for the interaction energy betw...
The prediction of the reactivity and the selectivity of a chemical process is critical. Conceptual D...
International audienceIn the first paper of this series, the authors derived an expression for the i...
Density Functional Theory (or DFT for short) is a potent methodology useful for calculating and unde...
International audienceThe reactivity descriptors like electronegativity, hardness, and electrophilic...
Indexación: Web of ScienceTheoretical reactivity indices based on the conceptual Density Functional ...
A set of connections among several nuclear and electronic indexes of reactivity in the framework of ...
Density Functional Theory (DFT) is a powerful technique for calculating and comprehending the molecu...
Reactivity descriptors indicate where a reagent is most reactive and how it is most likely to react....
The chemical reactivity can be related to the response of a molecule to an external perturbation. Du...
Reactivity descriptors indicate where a reagent is most reactive and how it is most likely to react....
Theoretical reactivity indices based on the conceptual Density Functional Theory (DFT) have become a...
In a previous work we have presented a numerical procedure for the calculation of the internal chemi...
The fundaments of the modern Density Functional Theory (DFT), its basic theorems, principles and met...
The fundaments of the modern Density Functional Theory (DFT), its basic theorems, principles and met...
In the first paper of this series, the authors derived an expression for the interaction energy betw...
The prediction of the reactivity and the selectivity of a chemical process is critical. Conceptual D...
International audienceIn the first paper of this series, the authors derived an expression for the i...
Density Functional Theory (or DFT for short) is a potent methodology useful for calculating and unde...
International audienceThe reactivity descriptors like electronegativity, hardness, and electrophilic...
Indexación: Web of ScienceTheoretical reactivity indices based on the conceptual Density Functional ...
A set of connections among several nuclear and electronic indexes of reactivity in the framework of ...
Density Functional Theory (DFT) is a powerful technique for calculating and comprehending the molecu...
Reactivity descriptors indicate where a reagent is most reactive and how it is most likely to react....
The chemical reactivity can be related to the response of a molecule to an external perturbation. Du...
Reactivity descriptors indicate where a reagent is most reactive and how it is most likely to react....
Theoretical reactivity indices based on the conceptual Density Functional Theory (DFT) have become a...
In a previous work we have presented a numerical procedure for the calculation of the internal chemi...