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

Simple item page
dc.contributor.authorOrtolan, Alexandre O.
dc.contributor.authorCharistos, Nicholas D.
dc.contributor.authorGuajardo-Maturana, Raul
dc.contributor.authorOlea Ulloa, Carolina
dc.contributor.authorCaramori, Giovanni F.
dc.contributor.authorParreira, Renato L. T.
dc.contributor.authorMunoz-Castro, Alvaro
dc.date.accessioned2025-01-23T21:17:08Z
dc.date.available2025-01-23T21:17:08Z
dc.date.issued2019
dc.description.abstractCation- 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.
dc.description.funderFondecyt
dc.fuente.origenWOS
dc.identifier.doi10.1002/qua.25811
dc.identifier.eissn1097-461X
dc.identifier.issn0020-7608
dc.identifier.urihttps://doi.org/10.1002/qua.25811
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/101148
dc.identifier.wosidWOS:000459574400004
dc.issue.numero4
dc.language.isoen
dc.revistaInternational journal of quantum chemistry
dc.rightsacceso restringido
dc.subjectbonding
dc.subjectcation-
dc.subjectDFT
dc.subjectEDA-NOCV
dc.subjecthost
dc.titleOn 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
dc.typeartículo
dc.volumen119
sipa.indexWOS
sipa.trazabilidadWOS;2025-01-12
Files
Collections
Artículos de revistas