Shedding Light on the Nature of Host–Guest Interactions in PAHs-ExBox4+ Complexes
2016-06-24T00:00:00Z (GMT)
by
Host–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.
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