Modeling the heterogeneous catalytic recovery processes of aldehydes and ketones

Ivanna Skoretska,Yuri Beznosyk

doi:10.15587/1729-4061.2017.99755

Abstract

Mathematical models of the recovery reactions of cyclohexanone and anise aldehyde with subsequent esterification by the Meerwein-Ponndorf-Verley mechanism are constructed. Experimental research was conducted into recovery reactions of aldehydes and ketones in order to find the optimal catalyst for the recovery reaction of cyclohexanone and to establish the limiting stage in the recovery process of anise aldehyde. We analyzed the activity of three catalysts, in the presence of which the recovery reaction of cyclohexanone proceeded, and selected for further calculations and studies the most active zeolite – SnMgAl(СО3). By using the MathCad 15.0 programming environment, we solved the inverse problem of chemical kinetics for the examined reactions. It was found that the value of rate constant of the recovery reaction of cyclohexanone in the presence of zeolite SnMgAl(СО3) is the largest and reaches 0.2544 s-1, in other words, this is the most effective catalyst. As far as the recovery reaction of aldehyde anise is concerned, it was established that the first stage of this reaction (anise aldehyde recovery) proceeds slower than the second stage (anise alcohol esterification) and it is the limiting stage of the reaction. Results obtained in the course of experimental research might be used to solve the direct and inverse problems of chemical kinetics.

Highlights

In the catalysis and green chemistry, there is a need for environmentally friendly technologies in order to obtain substances using the heterogeneous catalysts
We examined the recovery reaction of cyclohexanone to cyclohexanol by the MPV mechanism in the presence of three new zeolite catalysts: Sn-MgAl(C4H10O), Sn-MgAl(SiO4), Sn-MgAl(CO3), which have a dual structure of porosity
Experimental data are obtained, which were recalculated into concentrations and used to calculate the rate constants in the MathCad 15.0 programming environment

Summary

Introduction

In the catalysis and green chemistry, there is a need for environmentally friendly technologies in order to obtain substances using the heterogeneous catalysts. In the synthesis of esters out of a homogeneous catalyst, it is often necessary to use additional solvent, and to recover the catalyst through its deactivation. These problems significantly complicate the process of receiving organic compounds. The aforementioned defines the relevance of the chosen research subject aimed at solving an important applied problem – mathematical modeling of heterogeneous catalytic recovery processes of aldehydes and ketones by the mechanism of Meerwein-Ponndorf-Verley (MPV). The implementation of organic synthesis in the presence of a heterogeneous catalyst is an important scientific task [1]

Literature review and problem statement

The aim and tasks of research

Calculation of the rate constants of the examined reactions

10. Conclusions

16. Mahnytnye meshalky s podohrevom