Modified silica gel

What is it about?

We reported on the synthesis of functionalized silica gel with 3-chloropropyl (R1); 3-Iminodiacetate (R2) and 3-iminodiacetic (R3). In addition, we fully characterized R2 and R3 regarding several properties by different approaches, including experimental studies. Theoretical calculations employed to study R3 are in agreement with the FTIR analyses in terms of the most important frequencies hence suggesting that the quantum chemical studies are correctly set. This study demonstrated the use of modified silica gel R3 for recovery metals at slightly acid solutions, which is useful in continuous cycles of adsorption, desorption, and provide an alternative method from industrial effluents using the batch adsorption procedure like third treatment of the industrial processes.

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Why is it important?

Chile is one of the major mining productor in the world, and at present with large reserves of copper, lithium, iodine, gold, silver, molybdenum and natural nitrates from other metallic and non-metallic minerals in its territory. The objective of this work is understand the coordination models of interesting metals on the iminodiacetic group (IDA) functionalized in silica gel (R3) because this systems exhibit a great potential for extraction and recovery metals ions of the first transition series from aqueous solution. IDA is a similar chemical structure of EDTA compound, that had been employed in analitycal applications. Density functional theory (DFT) was used to propose a coordination model for metals (Cu2+ and Ni2+) allowing for an analysis of the internal energy structure and the formulation of a criterion to discern the coordination formula. The ground state geometrical and electronic structures were determined, the electronic excitations were calculated via Time-Dependent DFT and a detailed theoretical study of the energy decomposition analysis (EDA) of the different models proposed was performed, using the Morokuma-Ziegler methodology.

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