Density Functional Theory Analysis of the Reaction Pathway for Methane Oxidation to Acetic Acid Catalyzed by Pd2+in Sulfuric Acid

2006 ◽  
Vol 128 (14) ◽  
pp. 4650-4657 ◽  
Author(s):  
Shaji Chempath ◽  
Alexis T. Bell
Keyword(s):  
Density Functional Theory ◽  
Acetic Acid ◽  
Sulfuric Acid ◽  
Methane Oxidation ◽  
Density Functional ◽  
Reaction Pathway ◽  
Theory Analysis ◽  
Functional Theory ◽  
Acid Catalyzed

scholarly journals Understanding the mechanism of the chiral phosphoric acid-catalyzed aza-Cope rearrangement

2021 ◽  
Author(s):  
Bruno N. Falcone ◽  
Matthew N. Grayson
Keyword(s):  
Density Functional Theory ◽  
Phosphoric Acid ◽  
Density Functional ◽  
Reaction Pathway ◽  
Cope Rearrangement ◽  
Functional Theory ◽  
Chiral Phosphoric Acid ◽  
Acid Catalyzed

Using Density Functional Theory, the mechanism of the enantioselective phosphoric acid-catalyzed aza-Cope rearrangement was investigated. Stabilization of the preferred reaction pathway was rationalized by studying the non-bonding interactions between substrate and catalyst.

scholarly journals Ab Initio and Density Functional Theory Reinvestigation of Gas-Phase Sulfuric Acid Monohydrate and Ammonium Hydrogen Sulfate

2006 ◽  
Vol 110 (22) ◽  
pp. 7178-7188 ◽  
Author(s):  
Theo Kurtén ◽  
Markku R. Sundberg ◽  
Hanna Vehkamäki ◽  
Madis Noppel ◽  
Johanna Blomqvist ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Sulfuric Acid ◽  
Ab Initio ◽  
Gas Phase ◽  
Density Functional ◽  
Hydrogen Sulfate ◽  
Functional Theory ◽  
Ammonium Hydrogen ◽  
Ammonium Hydrogen Sulfate

Synthesis, Characterization, and Density Functional Theory Analysis of Uranium and Thorium Complexes Containing Nitrogen-Rich 5-Methyltetrazolate Ligands

2016 ◽  
Vol 55 (10) ◽  
pp. 4941-4950 ◽  
Author(s):  
Kevin P. Browne ◽  
Katie A. Maerzke ◽  
Nicholas E. Travia ◽  
David E. Morris ◽  
Brian L. Scott ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theory Analysis ◽  
Functional Theory

Synthesis of novel N-functionalized 4-aryl-tetrahydrobiquinoline-2,5-(1H,3H)-diones via one-pot three-component reaction: a joint experimental and computational study

2018 ◽  
Vol 96 (12) ◽  
pp. 1071-1078
Author(s):  
Vahideh Zadsirjan ◽  
Sayyed Jalil Mahdizadeh ◽  
Majid M. Heravi ◽  
Masumeh Heydari
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Computational Study ◽  
Reaction Pathway ◽  
Deep Insight ◽  
One Pot ◽  
Functional Theory ◽  
Three Component Reaction ◽  
High Yields ◽  
Mechanism Of The Reaction

A novel series of N-functionalized 4-aryl-tetrahydrobiquinoline-2,5-(1H,3H)-diones were synthesized in high yields by a one-pot three-component reaction involving 2-chloroquinoline-3-carbaldehydes, Meldrum’s acid, and enaminones (dimedone-based enaminones) in the presence of K2CO3 in CH3CN under reflux condition. To gain a deep insight on the mechanism of the reaction, an extensive series of quantum mechanics calculations in the framework of density functional theory (DFT) were carried out for supporting the suggested reaction pathway.

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