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Updated: Mar 12, 2026
14:55
Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy
Published on: September 17, 2017
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From C(58) to C(62) and back: Stability, structural similarity, and ring current
Li-Hua Gan1,2, Rui Wu2, Jian-Lei Tian2
1Department of Chemistry, Sheffield University, Sheffield, S3 7HF, United Kingdom.
Journal of Computational Chemistry
|November 5, 2016
Summary
Non-classical isomers are crucial for fullerene formation. This study reveals that favored isomers of C58, C60, and C62 share similar structures, suggesting inter-conversion pathways and magnetic responses akin to C60.
Area of Science:
- Computational Chemistry
- Materials Science
- Nanotechnology
Background:
- Non-classical isomers are increasingly recognized for their role in fullerene synthesis.
- Understanding fullerene isomerism is key to controlling their formation and properties.
Purpose of the Study:
- To investigate the structural and electronic properties of classical and non-classical fullerene isomers.
- To explore potential formation and inter-conversion pathways among low-energy fullerene isomers.
- To compare the magnetic responses of these isomers with the stable C60 molecule.
Main Methods:
- Quantum-mechanical calculations using the B3LYP/6-31G* level of theory.
- Systematic examination of classical isomers and specific non-classical isomers (C58, C60, C62).
- Analysis of induced ring currents under external magnetic fields to probe electronic structure.
Main Results:
- Favored isomers of C58, C60, and C62 exhibit closely related structural motifs.
- Plausible inter-conversion and growth pathways among low-energy isomers were identified.
- Calculated magnetic responses indicate similarities to the isolated-pentagon isomer of C60.
Conclusions:
- Non-classical isomers significantly influence fullerene formation and derivative chemistry.
- The structural similarity and magnetic properties suggest a unified behavior among these fullerene systems.
- This research provides insights into fullerene self-assembly and potential applications.
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