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Bending Carbon Nanoforms for Supramolecular Recognition: A Topological Study on Hemifullerene-Based Aggregates
Joaquín Calbo1, Juan Aragó1, Roberto A Boto2
1Instituto de Ciencia Molecular, Universidad de Valencia , 46890 Paterna, Valencia, Spain.
The Journal of Physical Chemistry. A
|December 22, 2017
Summary
This study reveals that CH-π and sulfur interactions drive staggered buckybowl arrangements, unlike typical bowl-in-bowl structures. Optimal curvature depends on assembly type, with highly curved buckybowls favoring staggered formations.
Area of Science:
- Supramolecular Chemistry
- Computational Chemistry
- Materials Science
Background:
- Buckybowls, fullerene derivatives, are key in supramolecular assembly via concave-convex interactions.
- Less understood are concave-concave staggered arrangements, their stabilizing forces needing elucidation.
- Existing models attribute bowl-in-bowl stability to π-π and dipole-dipole forces.
Purpose of the Study:
- To theoretically characterize bowl-in-bowl versus staggered hemifullerene-based dimers.
- To identify and analyze the noncovalent interactions governing staggered supramolecular assembly.
- To explore the influence of buckybowl curvature on dimer stability and assembly type.
Main Methods:
- Density Functional Theory (DFT) calculations were employed for theoretical characterization.
- Chemical bonding techniques were utilized to analyze intermolecular forces.
- Investigated homodimers and heterodimers with truxTTF as a model system.
Main Results:
- Staggered arrangements are stabilized by localized CH-π and sulfur-mediated interactions, alongside enhanced orbital interactions.
- Increasing buckybowl curvature enhances stabilization by depleting π-electron density.
- A transition from stable bowl-in-bowl at low curvature to stable staggered dimers at high curvature was observed for homodimers.
Conclusions:
- Discrete CH-π and sulfur-mediated interactions are crucial for forming unconventional staggered supramolecular arrangements.
- Bending fullerene fragments influences stabilization, with optimal curvature varying by assembly type and approach.
- Findings pave the way for novel host-guest chemistry utilizing unique staggered fullerene assemblies.
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