The density method was used to understand the adsorption process of Cd2+, Cr3+, Cu2+, Hg2+
,
Pb2+ and Zn2+ ions with the methacrylate monomer. of Vanillin. All data is related to the
stability of the students studied using Gaussian09 software download tools. The conformations
are possible to be studied using the energy minima. Several analyzes were carried out:
Conformational analysis, molecular electrostatic potential (MEP) map, adsorption energy,
boundary orbitals, hardness and softness, all of which are necessary for the prediction of
complex formation. To date, one of the adsorption sites has been studied in which each was one
of the major nitrogen and oxygen instruments of the imine and carboxyl groups in contact with
the nitrogen atoms. Percentage of oxygen emission because the rate of nitrogen loading is
increased in the formation of Schiff's base with the proximity of the aromatic. The monomer
showed to be more adsorbent for the Cu (II) and Cr (III) ions because of the high energy values
involved, and according to the calculations in QTAIM, the vanillin was added with a covalent
partial character. The monomer derived from vanillin shows good stability against the aqueous
medium and the presence of metals is a good material for the remediation of effluents, however
it did not show good adsorbent for Cd (II) and Zn (II) ions.
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