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RESEARCH PRODUCT

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

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description

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. This work was supported by the Spanish Ministry of Economy and Competitiveness MINECO (CTQ2015-71154-P, CTQ2015-71936-REDT, and Unidad de Excelencia María de Maeztu MDM-2015-0538), the Generalitat Valenciana (PROMETEO/2016/135), and European FEDER funds (CTQ2015-71154-P). J.A. is grateful to MINECO for a “JdC-incorporación” post-doctoral fellowship (IJCI-2015-26154). J.C. acknowledges the Generalitat Valenciana for a Vali+d post-doctoral fellowship (APOSTD/2017/081).