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The mechanism of Menshutkin reaction in gas and solvent phases from the perspective of reaction electronic flux
(Springer Verlag, 2014)
© 2014, Springer-Verlag Berlin Heidelberg.The mechanism of Menshutkin reaction, NH3 + CH3Cl = [CH3–NH3]+ + Cl-, has been thoroughly studied in both gas and solvent (H2O and cyclohexane) phase. It has been found that solvents ...
The mechanism of methanol decomposition by CuO. A theoretical study based on the reaction force and reaction electronic flux analysis
(2011)
A theoretical study of methanol decomposition using a model representing the initial step of the reaction CH 3 OH + CuO → CH 2 O + H 2 O + Cu is presented. Theoretical calculations using B3LYP/6-31 G along with Lanl2DZ ...
Mechanisms of Formation of Hemiacetals: Intrinsic Reactivity Analysis
(AMER CHEMICAL SOC, 2012)
The reaction mechanism of the hemiacetal formation from formaldehyde and methanol has been studied theoretically at the B3LYP/6-311+ +G(d,p) level. In addition to the study of the reaction between the isolated reactants, ...
Insights into the mechanism of an S N2 reaction from the reaction force and the reaction electronic flux
(American Chemical Society, 2012)
The mechanism of a simple S N2 reaction, viz; OH - + CH 3F = CH 3OH + F - has been studied within the framework of reaction force and reaction electronic flux. We have computationally investigated three different types of ...