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- Title
Quantum-Chemical Insights into the Self-Assembly of Carbon-Based Supramolecular Complexes.
- Authors
Calbo, Joaquín; Sancho-García, Juan Carlos; Ortí, Enrique; Aragó, Juan
- Abstract
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.
- Subjects
SUPRAMOLECULAR chemistry; PLANT molecular systematics; NANOSCIENCE; QUANTUM chemistry; FULLERENES
- Publication
Molecules, 2018, Vol 23, Issue 1, p118
- ISSN
1420-3049
- Publication type
Article
- DOI
10.3390/molecules23010118