jp6b04844_si_001.pdf (10.97 MB)
Shedding Light on the Nature of Host–Guest Interactions in PAHs-ExBox4+ Complexes
journal contribution
posted on 2016-06-24, 00:00 authored by Glaucio
R. Nagurniak, Giovanni F. Caramori, Renato
L. T. Parreira, Pedro A. S. Bergamo, Gernot Frenking, Alvaro Muñoz-CastroHost–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.