On the cation- capabilities of small all sp<SUP>2</SUP>-carbon host structures. Evaluation of [6.8]<sub>3</sub>cyclacene from relativistic DFT calculations
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Date
2019
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Abstract
Cation- interactions are noncovalent forces with essential roles in the stability of protein structures, molecular recognition, and host-guest chemistry. In this work, we discuss the formation of cation- complexes involving one of the smallest characterized nanobelts to date, given [6.8](3)cyclacene, by using relativistic DFT-D calculations. Such nanobelt exhibits a noteworthy all-sp(2) carbon backbone, leading to a rigid and confined host framework. Our results reveal that the inclusion of representative cations, such as Ag+ and Sn2+, appears to be plausible, revealing that it is feasible to obtain these compounds experimentally. Such systems involves two contrasting coordination modes, where the Ag+ cation remains coordinated in the upper face of the nanobelt, whereas the Sn2+ is able to be located at the center of the structure. In addition, the coordination of isoelectronic Cd2+ and In+ was also discussed. Moreover, the bonding characteristics of the resulting cation- interaction show that the -orbitals from the nanobelt 1 are able to moderate the charge transfer, according to the selected cation, which can be seen as an interesting strategy to tune the amount of charge of the -backbone in nanobelts. We envisage that the use of more rigid host in the formation of cation- interactions will be beneficial to gain a better understanding about the metal coordination and also to tune the capabilities of related nanobelts or nanotubes sections.
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bonding, cation-, DFT, EDA-NOCV, host