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On the cation–π capabilities of small all sp2-carbon host structures. Evaluation of [6.8]3cyclacene from relativistic DFT calculations

dc.contributor.authorOrtolan A.O.
dc.contributor.authorCharistos N.D.
dc.contributor.authorGuajardo-Maturana R.
dc.contributor.authorUlloa C.O.
dc.contributor.authorCaramori G.F.
dc.contributor.authorParreira R.L.T.
dc.contributor.authorMuñoz-Castro A.
dc.date.accessioned2020-09-02T22:25:10Z
dc.date.available2020-09-02T22:25:10Z
dc.date.issued2019
dc.identifier10.1002/qua.25811
dc.identifier.citation119, 4, -
dc.identifier.issn00207608
dc.identifier.urihttps://hdl.handle.net/20.500.12728/5676
dc.descriptionCation–π 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–π complexes involving one of the smallest characterized nanobelts to date, given [6.8]3cyclacene, by using relativistic DFT-D calculations. Such nanobelt exhibits a noteworthy all-sp2 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–π interaction show that the π-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 π-backbone in nanobelts. We envisage that the use of more rigid host in the formation of cation–π 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. © 2018 Wiley Periodicals, Inc.
dc.language.isoen
dc.publisherJohn Wiley and Sons Inc.
dc.subjectbonding
dc.subjectcation–π
dc.subjectDFT
dc.subjectEDA-NOCV
dc.subjecthost
dc.subjectBonding
dc.subjectCharge transfer
dc.subjectChemical bonds
dc.subjectNanobelts
dc.subjectYarn
dc.subjectBonding characteristics
dc.subjectCarbon backbone
dc.subjectCoordination modes
dc.subjectEDA-NOCV
dc.subjecthost
dc.subjectMetal coordination
dc.subjectPi interactions
dc.subjectProtein structures
dc.subjectPositive ions
dc.titleOn the cation–π capabilities of small all sp2-carbon host structures. Evaluation of [6.8]3cyclacene from relativistic DFT calculations
dc.typeArticle


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