Tryptophan radicals as reaction intermediates in versatile peroxidases: Multifrequency EPR, ENDOR and density functional theory studies

2007 ◽  
Vol 31 (3-4) ◽  
pp. 509-526 ◽  
Author(s):  
R. Pogni ◽  
C. Teutloff ◽  
F. Lendzian ◽  
R. Basosi
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Reaction Intermediates ◽  
Functional Theory

scholarly journals Metal-Bound or Free Ylides as Reaction Intermediates in Metal-Catalyzed [2,3]-Sigmatropic Rearrangements? It Depends.

2020 ◽  
Author(s):  
Croix Laconsay ◽  
Dean Tantillo
Keyword(s):  
Density Functional Theory ◽  
Case Studies ◽  
Functional Groups ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Metal Catalyst ◽  
Reaction Intermediates ◽  
Functional Theory ◽  
Sigmatropic Rearrangements ◽  
Metal Catalyzed

<p>Density functional theory calculations were applied to study four previously published metal-catalyzed [2,3]-rearrangements from onium ylide intermediates, in pursuit of generalizations about when, during these types of reactions, catalysts dissociate. Our results corroborate past studies where free ylide mechanisms were proposed to be operative. Calculations on case studies predict that the origin of metal-catalyst ‘falling off’ (dissociation) can be attributed primarily to the steric bulkiness of functional groups adjacent to the carbene carbon. </p>

scholarly journals Metal-Bound or Free Ylides as Reaction Intermediates in Metal-Catalyzed [2,3]-Sigmatropic Rearrangements? It Depends.

2020 ◽  
Author(s):  
Croix Laconsay ◽  
Dean Tantillo
Keyword(s):  
Density Functional Theory ◽  
Case Studies ◽  
Functional Groups ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Metal Catalyst ◽  
Reaction Intermediates ◽  
Functional Theory ◽  
Sigmatropic Rearrangements ◽  
Metal Catalyzed

<p>Density functional theory calculations were applied to study four previously published metal-catalyzed [2,3]-rearrangements from onium ylide intermediates, in pursuit of generalizations about when, during these types of reactions, catalysts dissociate. Our results corroborate past studies where free ylide mechanisms were proposed to be operative. Calculations on case studies predict that the origin of metal-catalyst ‘falling off’ (dissociation) can be attributed primarily to the steric bulkiness of functional groups adjacent to the carbene carbon. </p>

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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