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Molecules 2018, 23(1), 118; https://doi.org/10.3390/molecules23010118

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

1
Institute of Molecular Science, University of Valencia, 46980 Paterna (Valencia), Spain
2
Department of Physical Chemistry, University of Alicante, E-03080 Alicante, Spain
*
Author to whom correspondence should be addressed.
Received: 13 December 2017 / Revised: 2 January 2018 / Accepted: 3 January 2018 / Published: 7 January 2018

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. View Full-Text
Keywords: noncovalent interactions; carbon-based supramolecular assemblies; quantum chemistry noncovalent interactions; carbon-based supramolecular assemblies; quantum chemistry
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Calbo, J.; Sancho-García, J.C.; Ortí, E.; Aragó, J. Quantum-Chemical Insights into the Self-Assembly of Carbon-Based Supramolecular Complexes. Molecules 2018, 23, 118.

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