Woodward-Hoffmann rules in density functional theory: Initial hardness response

2006 ◽  
Vol 125 (21) ◽  
pp. 214101 ◽  
Author(s):  
Frank De Proft ◽  
Paul W. Ayers ◽  
Stijn Fias ◽  
Paul Geerlings
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Initial Hardness ◽  
Hardness Response

Regaining the Woodward–Hoffmann rules for chelotropic reactions via conceptual DFT

2010 ◽  
Vol 88 (8) ◽  
pp. 858-865 ◽  
Author(s):  
Pablo Jaque ◽  
José V. Correa ◽  
Frank De Proft ◽  
Alejandro Toro-Labbé ◽  
Paul Geerlings
Keyword(s):  
Density Functional Theory ◽  
Wave Function ◽  
Density Functional ◽  
Pericyclic Reactions ◽  
Dual Descriptor ◽  
Conceptual Density Functional Theory ◽  
Functional Theory ◽  
Linear Path ◽  
Initial Hardness ◽  
Linear And Nonlinear

In our continuous effort to retrieve the Woodward–Hoffmann rules from conceptual density functional theory (DFT), we have examined the last type of pericyclic reactions, i.e., chelotropic reactions. Both the initial hardness response and the dual descriptor have been investigated to predict the allowed and forbidden character for the addition of SO2 to butadiene (4n system) and 1,3,5-hexatriene (4n + 2 system). It is shown that with both electronic descriptors, the conrotatory/disrotatory mode for the linear and nonlinear mechanisms are retrieved based on a density-only approach, free from consideration of orbital and (or) wave function symmetry. The dual descriptor moreover reveals that stabilizing interactions are presented only for the linear path, which can be considered as an overall favourable mechanism for a chelotropic reaction.

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

What correlation effects are covered by density functional theory?

2000 ◽  
Vol 98 (20) ◽  
pp. 1639-1658 ◽  
Author(s):  
Yuan He, Jurgen Grafenstein, Elfi Kraka,
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Effects ◽  
Functional Theory
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