Quantum-Chemical Insights Into the Self-Assembly of Carbon-Based Supramolecular Complexes

Molecules. 2018 Jan 7;23(1):118. doi: 10.3390/molecules23010118.


Understanding how molecular systems self-assemble to form well-organized superstructures governed by noncovalent interactions is essential in the field of supramolecular chemistry. In the nanoscience context, the self-assembly of different carbon-based nanoforms (fullerenes, carbon nanotubes and graphene) with, in general, electron-donor molecular systems, has received increasing attention as a means of generating potential candidates for technological applications. In these carbon-based systems, a deep characterization of the supramolecular organization is crucial to establish an intimate relation between supramolecular structure and functionality. Detailed structural information on the self-assembly of these carbon-based nanoforms is however not always accessible from experimental techniques. In this regard, quantum chemistry has demonstrated to be key to gain a deep insight into the supramolecular organization of molecular systems of high interest. In this review, we intend to highlight the fundamental role that quantum-chemical calculations can play to understand the supramolecular self-assembly of carbon-based nanoforms through a limited selection of supramolecular assemblies involving fullerene, fullerene fragments, nanotubes and graphene with several electron-rich π-conjugated systems.

Keywords: carbon-based supramolecular assemblies; noncovalent interactions; quantum chemistry.

Publication types

  • Review

MeSH terms

  • Algorithms
  • Fullerenes / chemistry*
  • Models, Chemical
  • Nanotubes, Carbon / chemistry*
  • Polymerization
  • Quantum Theory
  • Surface Properties


  • Fullerenes
  • Nanotubes, Carbon