Exploration of the Singlet O2 Oxidation of 8-Oxoguanine by Guided-Ion Beam Scattering and Density Functional Theory: Changes of Reaction Intermediates, Energetics, and Kinetics upon Protonation/Deprotonation and Hydration

2017 ◽  
Vol 121 (5) ◽  
pp. 956-966 ◽  
Author(s):  
Yan Sun ◽  
Wenchao Lu ◽  
Jianbo Liu
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Ion Beam ◽  
Reaction Intermediates ◽  
Functional Theory ◽  
Guided Ion Beam ◽  
Beam Scattering

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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