THEORETICAL STUDY TO THE ELECTRONIC PROPERTIES IN 4-X-1,2-BENZOQUINONES SUBSTITUTED

• Autores: Ruíz, Ronald, Lezama, Hélmer, Pumachagua, Rodolfo
• Formato: artículo
• Fecha de Publicación: 2020
• Institución: Sociedad Química del Perú
• Repositorio: Revista de la Sociedad Química del Perú
• Lenguaje: español
• OAI Identifier: oai:rsqp.revistas.sqperu.org.pe:article/191
• Enlace del recurso: http://revistas.sqperu.org.pe/index.php/revistasqperu/article/view/191
• Nivel de acceso: acceso abierto
• Materia: Fukui index; benzoquinone; global descriptors; spectra Uv-visible; Índice de Fukui; benzoquinona; descriptores globales; espectro Uv-visible

This paper discusses global descriptors such as hardness, electronegativity, nucleofilia and chemical potential and local reactivity indexes. We use the method of the density functional (DFT) to a level of calculation B3LYP/6-31G. With local reactivity indexes analyzed the nucleophile/electrophile character by the effect of substituents on the system 1,2-benzoquinone. With global descriptors of reactivity, we obtained acceptable correlations as well as the effect of substituents on the Uv-vis spectrum groups.