Institute of Molecular Science, University of Valencia, 46980 Paterna (Valencia), Spain.
Department of Physical Chemistry, University of Alicante, E-03080 Alicante, Spain.
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.
理解分子系统如何自组装形成由非共价相互作用控制的组织良好的超结构，这在超分子化学领域至关重要。在纳米科学背景下，不同碳基纳米形式（富勒烯、碳纳米管和石墨烯）与通常的电子供体分子系统的自组装，作为生成潜在技术应用候选物的一种手段，受到了越来越多的关注。在这些碳基系统中，对超分子组织进行深入表征对于在超分子结构和功能之间建立密切关系至关重要。然而，这些碳基纳米形式自组装的详细结构信息并不总是可以从实验技术中获得。在这方面，量子化学已被证明是深入了解高关注度分子系统的超分子组织的关键。在这篇综述中，我们旨在强调量子化学计算通过选择涉及富勒烯、富勒烯片段、碳纳米管和石墨烯与几种富电子π共轭体系的有限数量的超分子组装，可以在理解碳基纳米形式的超分子自组装方面发挥的基本作用。
