Kinetic modeling of one-pot myrtenol amination over Au/ZrO2 catalyst

[Display omitted] •One-pot myrtenol amination with aniline over Au/ZrO2 catalyst at 413–453K.•Detailed mechanistic model involving catalyst deactivation.•Good correspondence between experiments and calculations. A perspective environmentally-benign one-pot approach to the synthesis of complicated am...

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Bibliographic Details
Published in:Chemical engineering journal (Lausanne, Switzerland : 1996) Switzerland : 1996), 2014-02, Vol.238, p.164-171
Main Authors: Demidova, Yu.S., Simakova, I.L., Wärnå, J., Simakov, A., Murzin, D.Yu
Format: Article
Language:English
Subjects:
Alcohols
Amination
Catalysts
Chemical engineering
Gold
Gold nanoparticles
Kinetics
Mathematical models
Modeling
Myrtenol
One-pot
Reaction kinetics
Terpenes
Zirconium dioxide
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Summary:[Display omitted] •One-pot myrtenol amination with aniline over Au/ZrO2 catalyst at 413–453K.•Detailed mechanistic model involving catalyst deactivation.•Good correspondence between experiments and calculations. A perspective environmentally-benign one-pot approach to the synthesis of complicated amines by alcohol amination was investigated in this work by mathematical modeling using myrtenol, which represents a natural terpene alcohol, and aniline as model substrates. The reaction was studied in the presence of Au/ZrO2 catalyst in the temperature range 413–453K under kinetic control. Mechanistic model taking into account catalyst deactivation was developed from a proposed reaction mechanism and corresponding kinetic equations were derived. Kinetic model was compared with experimental data through numerical data fitting showing good correspondence.
ISSN:1385-8947
1873-3212
DOI:10.1016/j.cej.2013.09.007