Density functional theory studies on ortho-position adsorption of SO3 at step sites of a CaO surface with SO2 and CO2

Fuel ◽  
2022 ◽  
Vol 310 ◽  
pp. 122174
Author(s):  
Lu Liu ◽  
Guangcai Shao ◽  
Peng Gong ◽  
Zhiwei Wu ◽  
Jiaming Chu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Ortho Position ◽  
Functional Theory

scholarly journals Breaking The Monotony: Cobalt and Maleimide as a New Entrant to the Catellani Reaction

2022 ◽  
Author(s):  
Tanmayee Nanda ◽  
Shyam Kumar Banjare ◽  
Supreeth Prasad ◽  
Pragati Biswal ◽  
Lokesh Gupta ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Catalytic System ◽  
Density Functional ◽  
Cobalt Catalyst ◽  
Computational Studies ◽  
Ortho Position ◽  
Functional Theory ◽  
Synthetic Utility ◽  
Plausible Mechanism ◽  
First Time

A catalytic system was discovered for the intramolecular C-H amidation of N-phenoxy acetamide derivatives. For the first time, a cobalt catalyst was employed for the Catellani reaction. Additionally, a monocyclic olefin, maleimide, was used as a transient mediator in place of bicyclic norbornenes. Maleimide promotes a Co(III) intermediate to undergo oxidative addition into the O–N bond to form a Co(V) nitrene species and subsequently directs nitrene addition to the ortho position. A plausible mechanism for the transformation is proposed, supported by experimental and density functional theory (DFT) computational studies. Further, the synthetic utility of this methodology was demonstrated via the ortho-amidation of estrone.

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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