showing 4 related works from this author
Understanding the affinity of bis-exTTF macrocyclic receptors towards fullerene recognition
2019
A new series of fullerene receptors based on exTTF macrocycles with alkyl ether chains of increasing length is reported. The novel macrocyclic receptors are able to favourably interact with fullerene C60 through a synergistic combination of π–π, CH⋯π and n⋯π noncovalent interactions. We identify that the highest affinity towards C60 recognition is achieved for the host with the tightest fit; that is, the smallest receptor with a cavity large enough to host the buckyball inside (log Ka = 5.2 in chlorobenzene at 298 K). However, besides this expected observation, theoretical calculations evidence that the most stable self-assembling configuration corresponds for all the receptors to an outsid…
Understanding Noncovalent Interactions of Small Molecules with Carbon Nanotubes
2017
We combine experimental methods, density functional theory (DFT) calculations, and molecular dynamics (MD) simulations in the quantitative analysis of noncovalent interactions between (6,5)-enriched single-walled carbon nanotubes (SWNTs), as hosts, and a set of pyrene derivatives with different electronic properties and surface areas, as guests. The experiments and calculations were carried out in two solvents with markedly different polarities, namely 1,1',2,2'-tetrachloroethane (TCE) and N,N-dimethylformamide (DMF). Our results show that dispersion forces govern the supramolecular association of small molecules with (6,5)-SWNTs, with negligible contributions from ground-state charge-trans…
Determination of association constants towards carbon nanotubes
2015
Single-walled carbon nanotubes (SWNTs) are one of the most promising nanomaterials and their supramolecular chemistry has attracted a lot of attention. However, despite well over a decade of research, there is no standard method for the quantification of their noncovalent chemistry in solution/suspension. Here, we describe a simple procedure for the determination of association constants (Ka) between soluble molecules and insoluble and heterogeneous carbon nanotube samples. To test the scope of the method, we report binding constants between five different hosts and two types of SWNTs in four solvents. We have determined numeric values of Ka in the range of 1–104 M−1. Solvent effects as wel…
Determination of association constants towards carbon nanotubes† †Electronic supplementary information (ESI) available: Synthetic details and charact…
2015
We describe a simple procedure for the determination of association constants between soluble molecules and insoluble and heterogeneous carbon nanotube samples.