LIMA, J. D. M.; http://lattes.cnpq.br/9087126523708697; LIMA, José Diêgo Marques de.
Résumé:
Glyphosate (N-(phosphonomethyl)glycine) is a widely used herbicide whose mechanism of
action is the inhibition the EPSPs enzyme present in plants. However, its indiscriminate
application has led to several environmental problems, in particular the contamination
of various water reservoirs throughout the planet. In this sense, this work has the main
objective to verify theoretically if it is possible glyphosate molecules to be adsorbed in
vacuum and in aqueous media through its intermolecular interactions with C60 fullerene,
which would make possible, in practice, the removal of these pollutants with nanotechnology
techniques. Thus, we used computational simulations based on Molecular Dynamics
(with the Universal Force Field) and Density Functional Theory (with LDA-PWC,
GGA-PBE and B3LYP exchange-correlation functionals) to calculate the physical characteristics
of the systems. Initially, the structural and optoelectronic characterization
of the isolated glyphosate molecule was performed, showing the bond lengths, bond angles,
torsion angles, frontier molecular orbitals, density of states plus their vibrational
and thermodynamic properties. Accordingly, properties of the adsorption of glyphosate
with C60 fullerene in vacuum and water were made by performing simulated annealing
processes and calculating the potential energies of interaction in function of the distance
between the respective centroids, quantum and classically.
