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815216.pdf

815216.pdf
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🔗 Source: publications.rwth-aachen.de
📊 Size: 3.38 MB
👤 Author: Gertig, Christoph Udo
⬇️ Downloads: 95

Summary

The chemistry of urethanes plays a key role in important industrial processes, with urethane formation and cleavage reactions being crucial. Although catalysts are often used, studying non-catalytic reactions provides a basis for understanding. A computational study of urethane formation and cleavage reactions was conducted, employing quantum chemistry and transition state theory to analyze potential reaction mechanisms and predict reaction rate constants. The results confirm that urethane formation reactions proceed via auto-catalytic mechanisms, where alcohol molecules act as catalysts, and urethane cleavage is catalyzed by an isourethane, leading to a 2nd-order dependence on urethane concentration. The study supports a deeper understanding of the reactions and will help in catalyst development and process optimization.

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The chemistry of urethanes plays a key role in important industrial processes, with urethane formation and cleavage reactions being crucial.

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  • File Format: PDF
  • File Size: 3.38 MB
  • Pages: 12
  • Language: EN
  • Author: Gertig, Christoph Udo
  • Total Downloads: 95
  • Last Updated: 7 days ago

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