Theoretical Study on the Alkaline Hydrolysis of Methyl Thioacetate in Aqueous Solution

2011 ◽  
Vol 115 (46) ◽  
pp. 13523-13533 ◽  
Author(s):  
Chein-Wei Fu ◽  
Thy-Hou Lin
Keyword(s):  
Aqueous Solution ◽  
Alkaline Hydrolysis ◽  
Theoretical Study ◽  
Hydrolysis Of

The Chemical Evolution of a Nitrogenase Model, 20 Alkyl Molybdates(VI) and the Mechanism of Hydrocarbon Production by Nitrogenase [1]

1982 ◽  
Vol 37 (3) ◽  
pp. 380-385 ◽  
Author(s):  
G. N. Schrauzer ◽  
Laura A. Hughes ◽  
Norman Strampach
Keyword(s):  
Aqueous Solution ◽  
Alkaline Hydrolysis ◽  
Room Temperature ◽  
Bond Cleavage ◽  
Model Compounds ◽  
Hydrocarbon Production ◽  
Acidic Solutions ◽  
Reducing Conditions ◽  
Hydrolysis Of ◽  
Derivatives Of

Abstract Colorless alkylmolybdates(VI) of composition R-MoO3-are generated in aqueous solutions by the alkaline hydrolysis of complexes R-Mo(Bpy)(0)2Br(Bpy = 2,2′-bipyridyl, R = CH3 and higher alkyl). At room temperature in alkaline aqueous solution, the new organometallic derivatives of oxomolybdate(VI) are remarkably resistant against Mo-C bond hydrolysis. Decomposition occurs more rapidly on heating, affording unrearranged alkanes according to the eq.: R-MoO3- + OH-→RH + Mo04=. In acidic solutions, the methylmolybdate(VI) species decomposes with the formation of a mixture of methane and ethane while higher alkylmolybdates carrying hydrogen in the β-position relative to molybdenum undergo Mo-C bond heterolysis by way of β-elimina-tion: R-CH2CH2-MoO3 → Mo+4 (aq) + H+ + R-CH = CH2. The Mo-C bond of alkylmolybdates is resistant to oxidants but is very sensitive to cleavage under reducing conditions. Reductive Mo-C bond cleavage occurs particularly rapidly in the presence of thiols and reduced ferredoxin model compounds. The latter reactions simulate the terminal steps of hydrocarbon producing reactions of nitrogenase with alternate substrates such as CN-, R-CN or R-NC, confirming previous mechanistic conclusions concerning the mechanism of nitrogenase action.

scholarly journals Mechanism and theory of d-glucopyranose homogeneous acid catalysis in the aqueous solution phase

2019 ◽  
Vol 21 (32) ◽  
pp. 17993-18011 ◽  
Author(s):  
Manik Kumer Ghosh ◽  
Mícheál Séamus Howard ◽  
Karla Dussan ◽  
Stephen Dooley
Keyword(s):  
Aqueous Solution ◽  
Acid Hydrolysis ◽  
Acid Catalysis ◽  
Theoretical Study ◽  
Solution Phase ◽  
Homogeneous Acid ◽  
Hydrolysis Of

Theoretical study of the mechanism of acid hydrolysis of β-d-glucopyranose in the aqueous solution.

scholarly journals Thermodynamic Study of Hydrolysis Reactions in Aqueous Solution fromAb InitioPotential and Molecular Dynamics Simulations

2013 ◽  
Vol 2013 ◽  
pp. 1-8 ◽  
Author(s):  
S. Tolosa ◽  
A. Hidalgo ◽  
J. A. Sansón
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Free Energy ◽  
Reaction Mechanism ◽  
Molecular Dynamics Simulations ◽  
Infinite Dilution ◽  
Theoretical Study ◽  
Water Model ◽  
Dynamics Simulations ◽  
Hydrolysis Of

A procedure for the theoretical study of chemical reactions in solution by means of molecular dynamics simulations of aqueous solution at infinite dilution is described usingab initiosolute-solvent potentials and TIP3P water model to describe the interactions. The procedure is applied to the study of neutral hydrolysis of various molecules (HCONH2, HNCO, HCNHNH2, and HCOOCH3) via concerted and water-assisted mechanisms. We used the solvent as a reaction coordinate and the free energy curves for the calculation of the properties related with the reaction mechanism, namely, reaction and activation energies.

scholarly journals MICELLAR CATALYZED REACTION IN AQUEOUS GLYCEROL SOLUTIONS AND THE INTERNAL PRESSURE OF THE MEDIUM

2008 ◽  
Vol 16 (16) ◽  
pp. 41-57
Author(s):  
Lavinel G. IONESCU ◽  
Vera Lucia Trindade ◽  
Elizabeth Fatima de Souza
Keyword(s):  
Aqueous Solution ◽  
Internal Pressure ◽  
Sodium Hydroxide ◽  
Alkaline Hydrolysis ◽  
Cetyltrimethylammonium Bromide ◽  
Reaction Medium ◽  
Phosphate Ester ◽  
Cohesive Forces ◽  
Diphenyl Phosphate ◽  
Hydrolysis Of

The experimental results obtained/or the hydrolysis of p-nitrophenyl diphenyl phosphate (NPDPP) in the presence of sodium hydroxide (NaOH), micelles of cetyltrimethylammonium bromide (CTAB), and an aqueous solution of glycerol were analyzed taking into consideration the internal pressure and the cohesive forces of the reaction medium. The effect of glycerol on mice/le formation and also its influence on the internal pressure of the reaction medium are large enough to affect the micellar catalyzed alkaline hydrolysis of the phosphate ester.

Phosphorane lifetime and stereo-electronic effects along the alkaline hydrolysis of phosphate esters

2016 ◽  
Vol 18 (27) ◽  
pp. 18255-18267 ◽  
Author(s):  
Eufrásia S. Pereira ◽  
Júlio C. S. Da Silva ◽  
Tiago A. S. Brandão ◽  
Willian R. Rocha
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Alkaline Hydrolysis ◽  
Electrostatic Interactions ◽  
Phosphate Esters ◽  
Electronic Effects ◽  
Important Intermediate ◽  
Dynamics Simulations ◽  
Phosphate Diesters ◽  
Hydrolysis Of

Ab initio molecular dynamics simulations revealed that phosphorane, an important intermediate in the hydrolysis of phosphate diesters, has a lifetime of ∼1 ps in aqueous solution. QTAIM and EDA analyses along the reaction coordinate show that the hydrolysis reaction of phosphate esters is driven mainly by electrostatic interactions.

Theoretical Study of the Alkaline Hydrolysis of an Oxo-β-Lactam Structure

1999 ◽  
Vol 103 (44) ◽  
pp. 8879-8884 ◽  
Author(s):  
Miguel Coll ◽  
Juan Frau ◽  
Bartolomé Vilanova ◽  
Josefa Donoso ◽  
Francisco Muñoz ◽  
...  
Keyword(s):  
Alkaline Hydrolysis ◽  
Theoretical Study ◽  
Hydrolysis Of
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