STUDY OF REACTIVITY IN PHENOL MOLECULES THROUGH THE FUKUI FUNCTION

• Autores: Sernaqué, Carlos A., Calvo, Luis G., Pumachagua, Rodolfo
• Formato: artículo
• Fecha de Publicación: 2014
• Institución: Sociedad Química del Perú
• Repositorio: Revista de la Sociedad Química del Perú
• Lenguaje: español
• OAI Identifier: oai:rsqp.revistas.sqperu.org.pe:article/154
• Enlace del recurso: http://revistas.sqperu.org.pe/index.php/revistasqperu/article/view/154
• Nivel de acceso: acceso abierto
• Materia: Functional of density theory; Fukui function; phenol; character nucleophilic; Teoría del funcional de densidad; función de Fukui; fenol; carácter nucleofílico

In this paper we analyze the most stable structure and the evolution of the reactivity of local using the indices of Fukui in systems phenolic substituted in position-para as amending function based on different methods. The results explain the substitutions: Electrophilic and aromatic nucleophilic and acylation in phenolic systems. The calculations were carried out at a level: HF/3-21G, B3LYP/3-21G, B3LYP/6-31G(d) and MP2/6-31+G(d), established the level of calculation for each type of reaction studied.