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

Jesús Alfonso Torres Ortega; Giovanni Morales Medina; José Sánchez Castellanos

doi:10.22490/25394088.566

Vol. 3 (2009)

Published

2009-08-14

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

DOI: https://doi.org/10.22490/25394088.566

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Comunicación breve

Jesús Alfonso Torres Ortega Universidad de La Salle.

Giovanni Morales Medina Universidad Industrial de Santander-UIS.

José Sánchez Castellanos Universidad Nacional de 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.

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

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

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