Abstract.
A theoretical study of the mechanisms associated with the synthesis of anticonvulsant symmetric N,N’-substituted sulfamides is presented. Two possible synthetic routes are compared, which mainly differ in the use of pyridine as a nucleophilic agent in the reaction mechanism. Geometry optimization techniques and transition-state detection at the B3LYP/6-31G** level, modeling the solvent by means of an isodensity polarizable continuum approach, allow the most suitable method for the experimental process to be discerned.
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Acknowledgments.
G.L.E. is a member of the Consejo Nacional de Investigaciones Científicas y Técnicas de la República Argentina (CONICET), L.E.B.-B. is a member of the Facultad de Ciencias Exactas, Universidad Nacional de La Plata. L.G. is a fellowship holder of the Comision de Investigaciones Científicas de la Provincia de Buenos Aires, Argentina. This work was supported in part through grants from the Agencia de Promoción Científica y Tecnológica (PICT 98-06-03237), CONICET, and the Universidad Nacional de La Plata, Argentina. H.S.C. gratefully acknowledges E. A. Castro for giving her the opportunity of performing this research.
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From the Proceedings of the 28th Congreso de Químicos Teóricos de Expresión Latina (QUITEL 2002)
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Gavernet, L., Saraví Cisneros, H., Bruno-Blanch, L. et al. Synthesis of anticonvulsant sulfamides. Theoretical study of the related mechanism. Theor Chem Acc 110, 434–440 (2003). https://doi.org/10.1007/s00214-003-0499-2
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DOI: https://doi.org/10.1007/s00214-003-0499-2