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Shedding Light on the Nature of Host-Guest Interactions in PAHs-ExBox4+ Complexes

dc.contributor.authorNagurniak G.R.
dc.contributor.authorCaramori G.F.
dc.contributor.authorParreira R.L.T.
dc.contributor.authorBergamo P.A.S.
dc.contributor.authorFrenking G.
dc.contributor.authorMuñoz-Castro A.
dc.date.accessioned2020-09-02T22:24:13Z
dc.date.available2020-09-02T22:24:13Z
dc.date.issued2016
dc.identifier10.1021/acs.jpcc.6b04844
dc.identifier.citation120, 28, 15480-15487
dc.identifier.issn19327447
dc.identifier.urihttps://hdl.handle.net/20.500.12728/5545
dc.descriptionHost-guest (HG) systems formed by polycyclic aromatic hydrocarbons and ExBox4+ are suitable models to gain a deeper understanding of π-π interactions, which are fundamental in supramolecular chemistry. The physical nature of HG interactions between ExBox4+ (1) and polycyclic aromatic hydrocarbons (PAHs) (2-12) is investigated at the light of the energy decomposition (EDA-NOCV), noncovalent interactions (NCI), and magnetic response analyses. The EDA-NOCV results show that the dispersion forces play a crucial role in the HG interactions in PAHs⊂ExBox4+ complexes. The HG interaction energies are dependent on both the size of the PAH employed and the number of π-electrons in the guest molecules. The parallel face-to-face arrangement between HG aromatic moieties is also fundamental to maximize the dispersion interaction and consequently for the attractive energy which leads to the inclusion complex formation. © 2016 American Chemical Society.
dc.language.isoen
dc.publisherAmerican Chemical Society
dc.titleShedding Light on the Nature of Host-Guest Interactions in PAHs-ExBox4+ Complexes
dc.typeArticle


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