Browsing by Author "Caramori, Giovanni F."

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    Advances in bonding and properties of inorganic systems from relativistic calculations in Latin America
    (2019) Macleod Carey, Desmond; Caramori, Giovanni F.; Guajardo Maturana, Raúl; Páez Hernández, Dayan; Muñoz Castro, Álvaro; Arratia Pérez, Ramiro
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    On the cation- capabilities of small all sp2-carbon host structures. Evaluation of [6.8]3cyclacene from relativistic DFT calculations
    (2019) Ortolan, Alexandre O.; Charistos, Nicholas D.; Guajardo-Maturana, Raul; Olea Ulloa, Carolina; Caramori, Giovanni F.; Parreira, Renato L. T.; Munoz-Castro, Alvaro
    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.