Analysis of methyl ester suffocation using density functional theory at b3 lyp/6-31g(d) level

• Torres Ortega, Jesús Alfonso ^[2] ; Morales Medina, Giovanni ^[3] ; Sánchez Castellanos, José ^[1]
  1. [1] Universidad Nacional de Colombia

     Universidad Nacional de Colombia

     Colombia

     
  2. [2] Universidad de La Salle.
  3. [3] Universidad Industrial de Santander-UIS.

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• Localización: Publicaciones e Investigación, ISSN-e 2539-4088, ISSN 1900-6608, Nº. 3, 2009
• Idioma: español
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• Resumen

  • A mechanism for the sulfonation of methyl esters with sulfur trioxide is proposed herein. Reactions were studied in a falling film reactor and stability of the intermediate species verified by Density Functional Theory calculations at the B3LYP/6-31G(d) level. Mechanistic suppositions and experimental facts asserted a second order kinetic.