Publicado: 14-08-2009

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

Sección
Comunicación breve

Autores/as

Jesús Alfonso Torres Ortega
Universidad de La Salle. , Colombia
Giovanni Morales Medina
Universidad Industrial de Santander-UIS. , Colombia
José Sánchez Castellanos
Universidad Nacional de Colombia. , Colombia

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.

 

 

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

Autores/as

  • Jesús Alfonso Torres Ortega Universidad de La Salle.
  • Giovanni Morales Medina Universidad Industrial de Santander-UIS.
  • José Sánchez Castellanos Universidad Nacional de Colombia.

DOI:

https://doi.org/10.22490/25394088.566

Palabras clave:

sulfonation, sulfur trioxide, methyl ester, modeling, density functional.

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.

 

 

Biografía del autor/a

Jesús Alfonso Torres Ortega, Universidad de La Salle.

PhD en Ingeniería Química, Departamento de Ingeniería Ambiental y Sanitaria. Universidad de La Salle.

Giovanni Morales Medina, Universidad Industrial de Santander-UIS.

PhD en Ingeniería Química, Departamento de Ingeniería Química, Universidad Industrial de Santander-UIS.

José Sánchez Castellanos, Universidad Nacional de Colombia.

DSc Químicas, UNAL, Departamento de Ingeniería Química y Ambiental, Universidad Nacional de Colombia.

Citas

Cramer J. C. (2002) in: Essentials of Computational Chemistry Theories and Models, John Wiley & Sons Ltd., USA.

Frisch M. J., Trucks G. W., H. B. Schlegel, G. E. Scuseria, M. A. Robb, J.R. Cheeseman, J. A. Jr. Montgomery, T. Vreven, K. N. Kudin, J. C. Burant, Millam J.M., Iyengar S. S., Tomasi J., Barone V., Mennucci B., Cossi M., Nakajima G. Scalmani,N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T., Honda Y., Kitao O., Nakai H., Klene M., Li X., Knox J. E.,Hratchian H. P., Cross J. B., Adamo C., Jaramillo J., Gomperts R., Stratmann R. E., Yazyev O., Austin A. J., Cammi R., Pomelli C., Ochterski J. W., Ayala P. Y., Morokuma K., Voth G. A., Salvador P., Dannenberg J. J., Zakrzewski V. G., Dapprich S., Daniels A. D., Strain M. C., Farkas O., Malick D. K., Rabuck A. D., Raghavachari K., Foresman J. B., Ortiz J. V., Cui Q., Baboul A. G., Clifford S., Cioslowski J., Stefanov B. B., Liu G., Liashenko A., Piskorz P., Komaromi I., Martin R. L., Fox D. J., Keith T., Al-Laham M. A., Peng C. Y., Nanayakkara A., Challacombe M., Gill P. M. W., Johnson B., Chen W., Wong M. W., González C., and Pople J. A. (2004) Gaussian 03W, Revision C.02, Gaussian, Inc., Wallingford C.T.

Gilbert E. E. (1965) Sulfonation and related reactions, Interscience Ed., New York.

Groot W. H. (1991) Sulphonation technology in the detergent industry, Kluwer Academic Publishers, The Netherlands.

Roberts D. W. (1998) Org. Proc. Res. Dev., 2, 194-202.

Roberts D. W., Giusti L. and Forcella A. (2008) Inform, supplements No. 5.

Roberts D. W. (2001) in: F. D. Gunstone and R. J. Hamilton, eds., Oleochemical Manufacture and Applications, Sheffield Academic Press, United Kingdom, 55-73.

Torres J. A., Suárez O. Y., Narváez P. C. and Sánchez F. J. (2008) Corpoica Cienc. Tecnol. Agropecu., 9, 77-87.

Torres J. A., Díaz L. A. and Sánchez F. J. (2009) Ing. Investig., 29, 48-53.

Torres J. A., Díaz L. A. and Sánchez F. J. (2008) Corpoica Cienc. Tecnol. Agropecu., 9, 88-95.

Torres J. A., Morales G., Suárez O. Y. and Sánchez F. J. (2009) Chemical Product and Process Modeling, Published by The Berkeley Electronic PressTM, 4, Iss. 5, Art. 12. Available at http://www.bepress.com/cppm/vol4/iss5/12.

Young D. C. (2001) in: Computational Chemistry, Wiley-Interscience, Jhon Wiley & Sons, Inc., New York, Ch. 35.

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Publicado

14-08-2009

Cómo citar

Torres Ortega, J. A., Morales Medina, G., & Sánchez Castellanos, J. (2009). Analysis of methyl ester suffocation using density functional theory at b3 lyp/6-31g(d) level. Publicaciones E Investigación, 3(1), 29–35. https://doi.org/10.22490/25394088.566

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Sección

Comunicación breve

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