scholarly journals Density functional theory and thermodynamics analysis of MAl12 Keggin substitution reactions: Insights into ion incorporation and experimental confirmation

2021 ◽  
Vol 154 (6) ◽  
pp. 064303
Author(s):  
Jennifer L. Bjorklund ◽  
Mohammad Shohel ◽  
Joseph W. Bennett ◽  
Jack A. Smith ◽  
Margaret E. Carolan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Experimental Confirmation ◽  
Substitution Reactions ◽  
Functional Theory ◽  
Thermodynamics Analysis ◽  
Ion Incorporation

Mechanism of nucleophilic substitution reactions of 4-(4ˊ-nitro)phenylnitrobenzofurazan ether with aniline in acetonitrile.

2017 ◽  
Vol 2 (10) ◽  
Author(s):  
K. Gbayo ◽  
C. Isanbor ◽  
K. Lobb ◽  
O. Oloba-Whenu
Keyword(s):  
Density Functional Theory ◽  
Nuclear Magnetic Resonance ◽  
Density Functional ◽  
Theoretical Study ◽  
Activation Parameters ◽  
Nucleophilic Aromatic Substitution ◽  
Aromatic Substitution ◽  
Substitution Reactions ◽  
Functional Theory ◽  
Nmr Techniques

Abstract Rate constants and activation parameters obtained for the nucleophilic aromatic substitution reactions (SNAr) of 4-substitutedphenoxy-7-nitrobenzoxadiazole (1) with aniline in acetonitrile at varying temperature using Nuclear Magnetic Resonance (NMR) techniques were reported. These results were compared with the theoretical study which identifies transformations and intermediates using Density Functional Theory (DFT).

Nucleophilic Substitution Reactions of Cyclic Thiosulfinates Are Accelerated by Hyperconjugative Interactions

2019 ◽  
Author(s):  
Daniel Donnelly ◽  
Jeffrey Agar ◽  
Steven Lopez
Keyword(s):  
Density Functional Theory ◽  
Nucleophilic Substitution ◽  
Strain Energy ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Free Energies ◽  
Substitution Reactions ◽  
Functional Theory ◽  
Nucleophilic Substitution Reactions

Strain energy has been shown to promote the nucleophilic substitution reactions of cyclic disulfides, the reactivities of cyclic thiosulfinate nucleophilic substitution is unexplored. We used density functional theory calculations [M06-2X/6-311++G(d,p)] to determine the activation and reaction free energies for the reactions of 3—10-membered cyclic thiosulfinates and cyclic disulfides with methyl thiolate.

Nucleophilic Substitution Reactions of Cyclic Thiosulfinates Are Accelerated by Hyperconjugative Interactions

2019 ◽  
Author(s):  
Daniel Donnelly ◽  
Jeffrey Agar ◽  
Steven Lopez
Keyword(s):  
Density Functional Theory ◽  
Nucleophilic Substitution ◽  
Strain Energy ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Free Energies ◽  
Substitution Reactions ◽  
Functional Theory ◽  
Nucleophilic Substitution Reactions

Strain energy has been shown to promote the nucleophilic substitution reactions of cyclic disulfides, the reactivities of cyclic thiosulfinate nucleophilic substitution is unexplored. We used density functional theory calculations [M06-2X/6-311++G(d,p)] to determine the activation and reaction free energies for the reactions of 3—10-membered cyclic thiosulfinates and cyclic disulfides with methyl thiolate.

4d transition-metal doped hematite for enhancing photoelectrochemical activity: theoretical prediction and experimental confirmation

RSC Advances ◽  
2015 ◽  
Vol 5 (25) ◽  
pp. 19353-19361 ◽  
Author(s):  
Haijun Pan ◽  
Xiangying Meng ◽  
Jiajia Cai ◽  
Song Li ◽  
Gaowu Qin
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Theoretical Prediction ◽  
Electronic Structures ◽  
Density Functional ◽  
Experimental Confirmation ◽  
Photoelectrochemical Activity ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Metal Doped

To explore the photoelectrochemical efficiency of hematite as a photoanode, we comprehensively investigate the electronic structures of hematite doped with 4d transition-metal X (X = Y, Zr, Mo, Tc, Rh, and Ru) based on the density-functional theory (DFT).

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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