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

• One-pot myrtenol amination with aniline over Au/ZrO2 catalyst at 413–453 K.
• 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 413–453 K 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.

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