Quantum-Chemical Insights into the Self-Assembly of Carbon-Based Supramolecular Complexes
AbstractUnderstanding 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
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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.
Calbo J, Sancho-García JC, Ortí E, Aragó J. Quantum-Chemical Insights into the Self-Assembly of Carbon-Based Supramolecular Complexes. Molecules. 2018; 23(1):118.Chicago/Turabian Style
Calbo, Joaquín; Sancho-García, Juan C.; Ortí, Enrique; Aragó, Juan. 2018. "Quantum-Chemical Insights into the Self-Assembly of Carbon-Based Supramolecular Complexes." Molecules 23, no. 1: 118.
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