Related Products of 3681-71-8, As an important bridge between the micro and macro material world, chemistry is one of the main methods and means for humans to understand and transform the material world. 3681-71-8, Name is cis-3-Hexenyl acetate, SMILES is CC(OCC/C=CCC)=O, belongs to esters-buliding-blocks compound. In a article, author is Krieger, Annika M., introduce new discover of the category.
Composition- and Condition-Dependent Kinetics of Homogeneous Ester Hydrogenation by a Mn-Based Catalyst
The reaction medium and conditions are the key parameters defining the efficiency and performance of a homogeneous catalyst. In the state-of-the-art molecular descriptions of catalytic systems by density functional theory (DFT) calculations, the reaction medium is commonly reduced to an infinitely diluted ideal solution model. In this work, we carry out a detailed operando computational modeling analysis of the condition dependencies and nonideal solution effects on the mechanism and kinetics of a model ester hydrogenation reaction by a homogeneous Mn(I)-P,N catalyst. By combining DFT calculations, COSMO-RS solvent model, and the microkinetic modeling approach, the kinetic behavior of the multicomponent homogeneous catalyst system under realistic reaction conditions was investigated in detail. The effects of the reaction medium and its dynamic evolution in the course of the reaction were analyzed by comparing the results obtained for the model methyl acetate hydrogenation reaction in a THE solution and under solvent-free neat reaction conditions. The dynamic representations of the reaction medium give rise to strongly nonlinear effects in the kinetic models. The nonideal representation of the reaction medium results in pronounced condition dependencies of the computed energetics of the elementary reaction steps and the computed kinetic profiles but affects only slightly such experimentally accessible kinetic descriptors as the apparent activation energy and the degree of rate control.
Related Products of 3681-71-8, Each elementary reaction can be described in terms of its molecularity, the number of molecules that collide in that step. The slowest step in a reaction mechanism is the rate-determining step.you can also check out more blogs about 3681-71-8.