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

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    Author
    Torres Ortega, Jesús Alfonso
    Morales Medina, Giovanni
    Sánchez Castellanos, José
    Publisher
    Universidad Nacional Abierta y a Distancia, UNAD

    Citación

           
    TY - GEN T1 - Analysis of methyl ester suffocation using density functional theory at b3 lyp/6-31g(d) level AU - Torres Ortega, Jesús Alfonso AU - Morales Medina, Giovanni AU - Sánchez Castellanos, José UR - https://repository.unad.edu.co/handle/10596/29763 PB - Universidad Nacional Abierta y a Distancia, UNAD AB - ER - @misc{10596_29763, author = {Torres Ortega Jesús Alfonso and Morales Medina Giovanni and Sánchez Castellanos José}, title = {Analysis of methyl ester suffocation using density functional theory at b3 lyp/6-31g(d) level}, year = {}, abstract = {}, url = {https://repository.unad.edu.co/handle/10596/29763} }RT Generic T1 Analysis of methyl ester suffocation using density functional theory at b3 lyp/6-31g(d) level A1 Torres Ortega, Jesús Alfonso A1 Morales Medina, Giovanni A1 Sánchez Castellanos, José LK https://repository.unad.edu.co/handle/10596/29763 PB Universidad Nacional Abierta y a Distancia, UNAD AB OL Spanish (121)
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    Abstract
    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.  
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    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.
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    info:eu-repo/semantics/article
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    https://repository.unad.edu.co/handle/10596/29763
    URL source
    http://hemeroteca.unad.edu.co/index.php/publicaciones-e-investigacion/article/view/566
    http://dx.doi.org/10.22490/25394088.566
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