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    Estudio computacional de la reactividad en colorantes textiles de tipo ind贸lico, azoico y antraquin贸nico

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    En el presente art铆culo se estudi贸 la reactividad te贸rica de tres tipos de colorantes de uso com煤n en la聽industria textil: el 铆ndigo (1) de la familia ind贸lica, el amarillo disperso 3 (2) de la familia azoica y el azul聽disperso 3 (3) de la familia antraquinona. Los c谩lculos computacionales se realizaron con el programa聽Spartan-Pro para el an谩lisis conformacional de las mol茅culas. Luego se procedi贸 a la optimizaci贸n de los聽conf贸rmeros m谩s estables con el software Gaussian 09 por DFT al nivel de teor铆a B3LYP/6-31G(d). La聽reactividad qu铆mica se orient贸 al c谩lculo de propiedades electr贸nicas obtenidas por medio de las cargas de聽Mulliken y las superficies de potencial electrost谩tico, encontr谩ndose que el azul disperso 3 posee m谩s sitios聽reactivos que los otros colorantes, siendo por lo tanto m谩s susceptible de ataques nucleof铆licos y聽electrof铆licos.Palabras clave: colorante, reactividad qu铆mica, cargas de Mulliken.ABSTRACTIn this paper the theoretical reactivity of three dyes commonly used in textile industry was studied: indigo (1)聽from indolic family, yellow disperse 3 (2) from azoic family and disperse blue 3 (3) from antraquinonic family.聽The computational calculations were carried out with the Spartan-Pro Program for performing conformational聽analysis. Then, the optimization of the more stable conformers at B3LYP/6-31G(d) level theory with Gaussian聽09 program was performed. The chemical reactivity was orientated to the calculation of electronic properties聽through of Mulliken charges and electrostatic potential surfaces, finding that disperse blue 3 has more聽reactive sites than the other dyes, being therefore more susceptible to nucleophilic and electrophilic attack.Keywords: dye, chemical reactivity, Mulliken charges.
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