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espanolMediante calculos de estructura electronica, se evaluaron los mecanismos de interaccion entre el Hg2+ y ligandos organicos de acido fumarico funcionalizado con grupos -SH, -SCH3, -NH2 y -PH2. Las aguas contaminadas con mercurio constituyen un riesgo para los seres vivos que dependen de dichos ambientes, siendo necesario que se desarrollen metodos de captura e identificacion de especies quimicas de mercurio. Compuestos organicos funcionalizados pueden emplearse en la remediacion de aguas o como constituyentes de redes organometalicas que adsorban el metal. Los analisis de energia de interaccion (en fase gas, incluyendo efectos solventes) e indices de reactividad global sugieren a la funcionalizacion tiol como un grupo selectivo al mercurio comparando con otros metales constituyentes de agua. Mediante analisis de transferencias de carga y el indice de interacciones no covalentes se verifico que dicha adsorcion estaba mediada por la coordinacion del mercurio con un atomo de oxigeno y el azufre del grupo tiol, y que estas interacciones son fuertes y no dispersivas. EnglishBy means of electronic structure calculations, the interaction mechanisms between Hg2+ and organic ligands of fumaric acid functionalized with -SH, -SCH3, -NH2 and -PH2 groups were evaluated. Waters contaminated with mercury are a risk to the living beings that depend on these environments, being necessary to develop methods of capture and to identify the chemical species containing mercury. Functionalized organic compounds can be used in the remediation of waters or as constituents of metal−organic networks that adsorb the metal. Interaction energy analysis (in gas phase and including solvent effect), as well as global reactivity indices suggest that the tiol functionalization is a selective group to mercury compared to other water constituent metals. Through analysis of charge transfer and the index of non-covalent interactions it was verified that such adsorption was mediated by the coordination of mercury with an oxygen atom and the sulfur of the thiol group, and that these interactions are strong and non-dispersive.

Caracterización computacional de ligandos orgánicos derivados de ácido fumárico para la adsorción selectiva de mercurio inorgánico