Endo[metallo] SWNT‐amino acid interactions: A theoretical study

Jalbout, Abraham F.

doi:10.1002/qua.21818

Cited by 4 publications

(1 citation statement)

References 30 publications

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“…In the literature, there are no papers containing a comparative analysis of the sorptivity of carbon nanoparticles with respect to l and d amino acids (enantiomers). The experimental and quantum chemical studies of interactions between amino acids and carbon nanotubes (CNTs) are presented in the literature only for l isomers. − In the majority of the papers, the calculations of the amino acid adsorption energies on CNTs are made with quantum chemical models without taking into account the dispersion corrections. Such an approximation is not always correct due to high carbon nanoparticle polarizability.…”

Section: Introductionmentioning

confidence: 99%

Sorption Interactions between l/d-Alanine and Carbon Nanotubes in Aqueous Solutions

et al. 2017

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Sorption isotherms for L-and D-alanine from aqueous solutions on carbon nanotubes MKN-SWCNT-S1 were constructed. It was found that the sorption of D-alanine on the investigated carbon nanotubes (CNTs) is stronger than the sorption of L-alanine. The difference in sorption can serve as the basis for their separation. The quantum chemical calculation carried out in the frame of density functional theory with dispersion corrections showed a difference in the orientation of the L-and D-alanines relative to CNTs in the adsorption process. This difference leads to a greater number of D amino acid molecules adsorbed on CNT than L-alanine on the same nanotube surface.

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Section: Introductionmentioning

confidence: 99%

Sorption Interactions between l/d-Alanine and Carbon Nanotubes in Aqueous Solutions

et al. 2017

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Impact of the Chirality and Curvature of Carbon Nanostructures on Their Interaction with Aromatics and Amino Acids

Umadevi

Sastry

2013

ChemPhysChem

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Understanding noncovalent interactions on the surfaces of carbon nanostructures (CNSs) is of fundamental importance and also has implications in nano- and biotechnology. The interactions of aromatic compounds such as benzene, naphthalene, and aromatic amino acids with CNSs of varying diameter, chirality, and curvature were systematically explored by using density functional theory. Planar graphene exhibits stronger binding affinity than curved carbon nanotubes (CNTs), whereas zigzag CNTs appear to show stronger binding affinity than armchair CNTs. For hydrocarbons, there exist two competing modes, namely, π-π stacking interactions and CH···π interactions, which bring the aromatic motifs into parallel and perpendicular dispositions with respect to the CNSs, respectively. Our results reveal that π-π stacking interactions override CH···π interactions in such cases. However, in the case of aromatic amino acids, π-π interactions can exist simultaneously along with a range of other interactions, including CH···π. The polarizability and HOMO energy of the CNSs were found to be the key factors that determine the binding energies. The HOMO-LUMO energy gaps of the CNSs were found to be undisturbed by the noncovalent functionalization of the aromatic molecules.

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