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The ability of Ex2Box4+ to interact with guests containing π-electron-rich and π-electron-poor moieties

dc.contributor.authorNagurniak G.R.
dc.contributor.authorCaramori G.F.
dc.contributor.authorMuñoz-Castro A.
dc.contributor.authorParreira R.L.T.
dc.contributor.authorda Silva É.H.
dc.date.accessioned2020-09-02T22:24:13Z
dc.date.available2020-09-02T22:24:13Z
dc.date.issued2018
dc.identifier10.1002/qua.25607
dc.identifier.citation118, 15, 1-
dc.identifier.issn00207608
dc.identifier.urihttps://hdl.handle.net/20.500.12728/5544
dc.descriptionThe ability of ExBox4+ as a host, able to trap guests containing both π-electron rich (polycyclic aromatic hydrocarbons-PAHs) and π-electron poor (quinoid- and nitro-PAHs) moieties was investigated to shed light on the main factors that control the host–guest (HG) interaction. The nature of the HG interactions was elucidated by energy decomposition (EDA-NOCV), noncovalent interaction (NCI), and magnetic response analyses. EDA-NOCV reveals that dispersion contributions are the most significant to sustain the HG interaction, while electrostatic and orbital contributions are very tiny. In fact, no significant covalent character in the HG interactions was observed. The obtained results point strictly to NCIs, modulated by dispersion contributions. Regardless of whether the guests contain π-electron-rich or π-electron-poor moieties, and no significant charge-transfer was observed. All in all, HG interactions between guests 3-14 and host 2 are predominantly modulated by π-π stacking. © 2018 Wiley Periodicals, Inc.
dc.language.isoen
dc.publisherJohn Wiley and Sons Inc.
dc.subjectcyclophanes
dc.subjectEDA-NOCV
dc.subjecthost–guest
dc.subjectPAHs
dc.subjectπ-π stacking
dc.subjectCharge transfer
dc.subjectDispersions
dc.subjectIons
dc.subjectPolycyclic aromatic hydrocarbons
dc.subjectCovalent character
dc.subjectCyclophanes
dc.subjectDispersion contribution
dc.subjectEDA-NOCV
dc.subjectEnergy decomposition
dc.subjectHost-guests
dc.subjectNon-covalent interaction
dc.subjectOrbital contribution
dc.subjectElectrons
dc.titleThe ability of Ex2Box4+ to interact with guests containing π-electron-rich and π-electron-poor moieties
dc.typeArticle


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