Estudo teórico de relações entre quiralidade de moléculas confinadas e simetria de cavidades

Abstract

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.