Synthesis of anticonvulsant sulfamides. Theoretical study of the related mechanism |
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| Authors: | Gavernet Luciana Saraví Cisneros Hebe Saraví Bruno-Blanch Luis E Estiú Gguillerminal L |
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| Institution: | (1) Química Medicinal, Departamento de Ciencias Biológicas, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, 1900 La Plata, Argentina;(2) Departamento de Química Inorgánica, Analítica y Química Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Pabellón 2, Ciudad Universitaria, Buenos Aires , C1428EHA, Argentina;(3) Cequinor, Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata 47 y 115, La Plata, B1900AVV, Argentina |
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| 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.From the Proceedings of the 28th Congreso de Químicos Teóricos de Expresión Latina (QUITEL 2002) |
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| Keywords: | Anticonvulsant sulfamides Density functional calculations Reaction mechanisms |
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