scholarly journals Reaction Mechanism for Direct Proton Transfer from Carbonic Acid to a Strong Base in Aqueous Solution II: Solvent Coordinate-Dependent Reaction Path

2016 ◽  
Vol 120 (9) ◽  
pp. 2281-2290 ◽  
Author(s):  
Snehasis Daschakraborty ◽  
Philip M. Kiefer ◽  
Yifat Miller ◽  
Yair Motro ◽  
Dina Pines ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Reaction Mechanism ◽  
Proton Transfer ◽  
Carbonic Acid ◽  
Reaction Path ◽  
Strong Base

scholarly journals Reaction Mechanism for Direct Proton Transfer from Carbonic Acid to a Strong Base in Aqueous Solution I: Acid and Base Coordinate and Charge Dynamics

2016 ◽  
Vol 120 (9) ◽  
pp. 2271-2280 ◽  
Author(s):  
Snehasis Daschakraborty ◽  
Philip M. Kiefer ◽  
Yifat Miller ◽  
Yair Motro ◽  
Dina Pines ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Reaction Mechanism ◽  
Proton Transfer ◽  
Carbonic Acid ◽  
Strong Base ◽  
Charge Dynamics ◽  
Acid And Base

scholarly journals The energetics of electron and proton transfer to CO2 in aqueous solution

2021 ◽  
Author(s):  
Xiaohui Yang ◽  
Angel Cuesta ◽  
Jun Cheng
Keyword(s):  
Aqueous Solution ◽  
Reaction Mechanism ◽  
Proton Transfer ◽  
Energy Conversion ◽  
Chemical Energy ◽  
Electrocatalytic Reduction

The electrocatalytic reduction of CO2 is considered an effective method to reduce CO2 emissions and achieve electrical/chemical energy conversion. It is crucial to determine the reaction mechanism so that the...

Ionic dimerisation of trifluoropropenenitrile and its addition reactions with methyl trifluoropropenoate

1980 ◽  
Vol 45 (2) ◽  
pp. 406-414 ◽  
Author(s):  
Jiří Svoboda ◽  
Oldřich Paleta ◽  
Václav Dědek
Keyword(s):  
Reaction Mechanism ◽  
Proton Transfer ◽  
Substituent Effect ◽  
Solvent Molecule ◽  
Addition Product ◽  
Potassium Fluoride ◽  
Relative Reactivity ◽  
Addition Reactions ◽  
Tertiary Amines ◽  
Optimum Conditions

Dimerisation of trifluoropropenenitrile (I) in the presence of potassium fluoride and tertiary amines afforded a mixture of stereoisomeric perfluoro-4-methyl-pentenedinitriles (II), higher-boiling compounds, and 2,3,3,3-tetrafluoropropanenitrile (III) which arises by proton transfer from the solvent molecule. Under optimum conditions, product II was obtained in about 50% yield. Reaction of the nitrile I with methyl trifluoropropenoate (IV) gave, besides the dimers II and V, the product of addition of the nitrile I to the propenoate, IV, i.e. methyl 4-cyanoperfluoro-2-pentenoate (VI), and the addition product of the propenoate IV to the nitrile I, i.e. methyl 4-cyanoperfluoro-2-methyl-3-butenoate (VII). The relative reactivity if I and IV is discussed. The ratio of stereoisomers in II, V, VI and VII indicates that the magnitude of the steric substituent effect, operating in the reaction mechanism, decreases in the order -CFCF3.(COOCH3) > -CFCF3(CN) > -COOCH3 > -CN.

scholarly journals Molecular simulation on mechanism of thiophene hydrodesulfurization on surface of Ni2P

2021 ◽  
pp. 014459872199495
Author(s):  
Songjian Du ◽  
Tingting Li ◽  
Xinwei Wang ◽  
Liqiang Zhang ◽  
Zhengda Yang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Heavy Oil ◽  
Density Functional ◽  
Reaction Path ◽  
Functional Theory ◽  
Thiophene Hydrodesulfurization ◽  
Cracking Reaction ◽  
Materials Studio ◽  
Optimal Reaction

Hydrodesulfurization reaction, as the last step of hydrothermal cracking reaction, is of great significance for the reduction of viscosity and desulfurization of heavy oil. Based on Density Functional Theory and using Dmol3 module of Materials Studio, this research simulated the adsorption and hydrodesulfurization of thiophene on Ni2P (001) surface, and discussed the hydrodesulfurization reaction mechanism of thiophene on Ni2P (001) surface. It was found that the direct hydrodesulfurization of thiophene had more advantages than the indirect hydrodesulfurization of thiophene. Finally, the optimal reaction path was determined: C4H4S+H2→C4H6.

scholarly journals Base-enhanced catalytic water oxidation by a carboxylate–bipyridine Ru(II) complex

2015 ◽  
Vol 112 (16) ◽  
pp. 4935-4940 ◽  
Author(s):  
Na Song ◽  
Javier J. Concepcion ◽  
Robert A. Binstead ◽  
Jennifer A. Rudd ◽  
Aaron K. Vannucci ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Proton Transfer ◽  
Water Oxidation ◽  
Proton Acceptor ◽  
Half Time ◽  
X Ray ◽  
X Ray Crystallography ◽  
Buffer Base ◽  
Electron Proton Transfer ◽  
C Nmr

In aqueous solution above pH 2.4 with 4% (vol/vol) CH3CN, the complex [RuII(bda)(isoq)2] (bda is 2,2′-bipyridine-6,6′-dicarboxylate; isoq is isoquinoline) exists as the open-arm chelate, [RuII(CO2-bpy-CO2−)(isoq)2(NCCH3)], as shown by 1H and 13C-NMR, X-ray crystallography, and pH titrations. Rates of water oxidation with the open-arm chelate are remarkably enhanced by added proton acceptor bases, as measured by cyclic voltammetry (CV). In 1.0 M PO43–, the calculated half-time for water oxidation is ∼7 μs. The key to the rate accelerations with added bases is direct involvement of the buffer base in either atom–proton transfer (APT) or concerted electron–proton transfer (EPT) pathways.

Reaction Mechanism of Perovskite KNbO3 in Aqueous Solution

2003 ◽  
Vol 248 ◽  
pp. 27-30
Author(s):  
Kenji Toda ◽  
Saori Tokuoka ◽  
Naotaka Ohtake ◽  
Kazuyoshi Uematsu ◽  
Mineo Sato
Keyword(s):  
Aqueous Solution ◽  
Reaction Mechanism

A water soluble ESIPT-based fluorescent chemodosimeter for the ratiometric detection of palladium ions in aqueous solution and its application in live-cell imaging

2018 ◽  
Vol 42 (19) ◽  
pp. 15587-15592 ◽  
Author(s):  
Jing Huang ◽  
Yu Ding ◽  
Hongyu Fu ◽  
Bo Chen ◽  
Yifeng Han
Keyword(s):  
Aqueous Solution ◽  
Excited State ◽  
Proton Transfer ◽  
Live Cell Imaging ◽  
Cell Imaging ◽  
Intramolecular Proton Transfer ◽  
Live Cell ◽  
Water Soluble ◽  
Ratiometric Detection ◽  
Fluorescent Chemodosimeter

A new Excited State Intramolecular Proton Transfer (ESIPT) based water-soluble fluorescent chemodosimeter for the ratiometric detection of palladium ions has been rationally designed and developed.

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