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Title:	Analysis of methyl ester suffocation using density functional theory at b3 lyp/6-31g(d) level
metadata.dc.creator:	Torres Ortega, Jesús Alfonso Morales Medina, Giovanni Sánchez Castellanos, José
Keywords:	sulfonation; sulfur trioxide; methyl ester; modeling; density functional.;SIN INFORMACION
Publisher:	Universidad Nacional Abierta y a Distancia, UNAD
metadata.dc.relation:	http://hemeroteca.unad.edu.co/index.php/publicaciones-e-investigacion/article/view/566/1319 /*ref*/Cramer J. C. (2002) in: Essentials of Computational Chemistry Theories and Models, John Wiley & Sons Ltd., USA. /*ref*/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. /*ref*/Gilbert E. E. (1965) Sulfonation and related reactions, Interscience Ed., New York. /*ref*/Groot W. H. (1991) Sulphonation technology in the detergent industry, Kluwer Academic Publishers, The Netherlands. /*ref*/Roberts D. W. (1998) Org. Proc. Res. Dev., 2, 194-202. /*ref*/Roberts D. W., Giusti L. and Forcella A. (2008) Inform, supplements No. 5. /*ref*/Roberts D. W. (2001) in: F. D. Gunstone and R. J. Hamilton, eds., Oleochemical Manufacture and Applications, Sheffield Academic Press, United Kingdom, 55-73. /*ref*/Torres J. A., Suárez O. Y., Narváez P. C. and Sánchez F. J. (2008) Corpoica Cienc. Tecnol. Agropecu., 9, 77-87. /*ref*/Torres J. A., Díaz L. A. and Sánchez F. J. (2009) Ing. Investig., 29, 48-53. /*ref*/Torres J. A., Díaz L. A. and Sánchez F. J. (2008) Corpoica Cienc. Tecnol. Agropecu., 9, 88-95. /*ref*/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. /*ref*/Young D. C. (2001) in: Computational Chemistry, Wiley-Interscience, Jhon Wiley & Sons, Inc., New York, Ch. 35.
metadata.dc.format.*:	application/pdf
metadata.dc.type:	info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion SIN INFORMACION
Description:	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.
metadata.dc.source:	Magazine specialized in Engineering; Vol. 3 (2009); 29-35 Publicaciones e Investigación; Vol. 3 (2009); 29-35 2539-4088 1900-6608
URI:	https://repository.unad.edu.co/handle/10596/29763
Other Identifiers:	http://hemeroteca.unad.edu.co/index.php/publicaciones-e-investigacion/article/view/566 10.22490/25394088.566
Appears in Collections:	Revista Publicaciones e Investigación

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