Theoretical study of the interaction between carbon nanotubes and the linoleic acid, an atherogenic polyunsaturated fatty acid

Abstract

This investigation explores the interaction between single walled carbon nanotubes and the linoleic acid, a polyunsaturated fatty acid, present in low density lipoprotein, which is highly susceptible to oxidation. Molecular models were built and theoretical studies were performed using the PM6 semiempirical method and the density functional theory. The strength of the interaction was estimated from the interaction energy calculation. Negative values of Eint indicated that all evaluated systems are stable. Although, the interaction occurs through weak forces, CH· · ·π, OH· · ·π and CH· · ·N, collectively such interactions are strong enough and may be considered as chemisorption.