SciELO - Scientific Electronic Library Online

vol.58 número4Analytical Microsystem for the Monitoring and Analysis of Cobalt in Aqueous Solutions Using LTCC TechnologyPoly(Methacryloiloxy-o-Benzoic Acid) as Drug Carrier for Controlled Release índice de autoresíndice de materiabúsqueda de artículos
Home Pagelista alfabética de revistas  

Servicios Personalizados




Links relacionados

  • No hay artículos similaresSimilares en SciELO


Journal of the Mexican Chemical Society

versión impresa ISSN 1870-249X


MENDOZA-HUIZAR, Luis Humberto. J. Mex. Chem. Soc [online]. 2014, vol.58, n.4, pp.416-423. ISSN 1870-249X.

In this work we have calculated global and local DFT reactivity descriptors for tartrazine at B3LYP/6-311++G (2d,2p) level. Global reactivity descriptors such as ionization energy, molecular hardness, electrophilicity, and total energies were calculated to evaluate the tartrazine reactivity in aqueous and gas conditions. Local reactivity was evaluated through the Fukui function. The influence of the solvent was taken into account with the PCM model. The results indicate that the solvation process modifies the reactivity descriptors values. From our results, it was found that an electrophilic attack allows a direct cleavage of the N=N bond. If a nucleophilic attack is considered as initial attack, it is necessary a second attack by free radicals or electrophiles to cleave the N=N bond. In the case of an initial attack by free radicals, tartrazine requires a subsequent nucleophilic attack to cleave the N=N bond.

Palabras llave : tartrazine; reactivity; Fukui; B3LYP; PCM.

        · resumen en Español     · texto en Inglés     · Inglés ( pdf )


Creative Commons License Todo el contenido de esta revista, excepto dónde está identificado, está bajo una Licencia Creative Commons