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On the cation–π capabilities of small all sp 2 ‐carbon host structures. Evaluation of [6.8] 3 cyclacene from relativistic DFT calculations
Author(s) -
Ortolan Alexandre O.,
Charistos Nicholas D.,
GuajardoMaturana Raul,
Ulloa Carolina Olea,
Caramori Giovanni F.,
Parreira Renato L. T.,
MuñozCastro Alvaro
Publication year - 2019
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25811
Subject(s) - chemistry , atomic orbital , ion , charge (physics) , chemical physics , computational chemistry , carbon fibers , crystallography , metal , nanotechnology , electron , materials science , physics , organic chemistry , quantum mechanics , composite number , composite material
Abstract Cation–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] 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 Sn 2+ , 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 Sn 2+ is able to be located at the center of the structure. In addition, the coordination of isoelectronic Cd 2+ 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.