• No se han encontrado resultados

Applications of the Conceptual Density Functional Theory Indices to Organic Chemistry Reactivity

N/A
N/A
Protected

Academic year: 2020

Share "Applications of the Conceptual Density Functional Theory Indices to Organic Chemistry Reactivity"

Copied!
22
0
0

Texto completo

Loading

Figure

Figure 1. First and second derivatives of E[N;v(r)] with respect to N and v(r).
Table 1. B3LYP/6-31G(d) electronic chemical potential µ, in eV, of some reagents involved in cycloaddition reactions
Table 2. B3LYP/6-31G(d) electrophilicity ω index, in eV, of some common reagents involved in Diels-Alder reactions
Figure 2. Plot of the activation barriers, ΔE≠, versus the electrophilicity ω index of a series of ethylenes  involved in Diels-Alder reactions with cyclopentadiene 2l, R 2  = 0.92 (see reference [40])
+7

Referencias

Documento similar

The theory of inflation gives a fairly satisfactory explanation of the origin of these perturbations in terms of quantum fluctuations in the primordial density field, while the

The spontaneous self-assembly of molecules leading to well-ordered nano- or micro-structures is a hot topic in supramolecular chemistry with interesting applications in

In order to document the efficiency and accuracy of commonly used approaches we have considered two widely used implementations of density functional theory (DFT), namely

In the Supporting Information we include density functional theory calculations of thickness dependent bandgap, density functional theory calculations of the band structure with

We focus in the present paper on a level of description named Functional Thermo-Dynamics (FTD), which is char- acterized by the density field and the energy density field as

All these features can be by obtained by improving the model with: (i) the use of a non local density functional approx- imation to evaluate the free energy of the HS reference

The density condition turned out to be connected to vector valued sequence spaces, the abstract theory of (DF)-spaces, projective description of weighted inductive limits,

Three different theoretical methods have been used: (i) molecular dynamics (MD) simulations in the framework of the density functional theory (DFT) and the density functional