Estudo teórico de relações entre quiralidade de moléculas confinadas e simetria de cavidades
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Data
2015-08-07Autor
Gusmão, Eriosvaldo Florentino
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Carbone nanotubes (CNT) have
been widely investigated both experimentally and theoretically because their
remarkable geometry and physical-chemical properties, in regard especially of
their possible applications as either reactors or catalysts of physical and chemical
processes. This study computationally investigated the interaction between the
symmetry cavity of chiral nanotubes and the symmetry of chiral molecules. It was
selected CNT cavities capable of comporting peptides made of twenty amino
acids residues or more and the simulations have been performed with CNTpeptide
interaction in vacuum and in implicit solvent (water). Simulations of the
interaction of CNT cavity with γ-valerolactone (GVL) racemic mixture were also
performed, since they made it possible to evaluate the capacity of being enriched
with one of the enantiomers beared by the chiral cavity when merged in liquid.
The CNT-peptide interaction models demonstrated that there is competition of
interactions, and the self-stabilization caused by strong intramolecular forces
reduces the capacity of these peptides to interact selectively with the cavity, what
makes it difficult to affirm, until present, whether there is or not cavity sensitivity
to some of the isomers. Although the CNT-GVL model of energies interaction did
not show selectivity capacity, the analysis of the radial distribution functions
curves of GVL pairs of isomers in relation to the CNT center of masses and in
relation to the CNT atoms truly demonstrate that there is chiral enrichment
capacity in the case of these cavities. Generally, it was verified that the chiral
recognition and enrichment are stemmed of subtle interactions, therefore there is
still the necessity of expanding and deepening these investigations since the CNT
are very promising chiral cavities.