INVESTIGADORES
GAVERNET Luciana
artículos
Título:
Synthesis of anticonvulsant sulfamides. Theoretical study of the related mechanism
Autor/es:
GAVERNET LUCIANA; SARAVÍ CISNEROS HEBE; BRUNO-BLANCH LUIS E.; ESTIU GUILLERMINA L.
Revista:
THEORETICAL CHEMISTRY ACCOUNTS
Referencias:
Año: 2003 vol. 110 p. 434 - 440
ISSN:
1432-881X
Resumen:
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 isodensitypolarizable continuum approach, allow the most suitable method for the experimental process to be discerned.
