Shedding Light on the Nature of Host-Guest Interactions in PAHs-ExBox(4+) Complexes

Autor(es)

Nagurniak, Glaucio R. ; Caramori, Giovanni F. ; Parreira, Renato L. T. ; Bergamo, Pedro A. S. ; Frenking, Gernot ; Munoz-Castro, Alvaro

• Tipo de documento: Artigo Científico
• Fonte: Journal of Physical Chemistry C; v. 120, n. 28, p. 15480-15487, JUL 21 2016.
• Citações Web of Science: 5

Resumo

Host-guest (HG) systems formed by polycyclic aromatic hydrocarbons and ExBox(4+) are suitable models to gain a deeper understanding of pi-pi interactions, which are fundamental in supramolecular chemistry. The physical nature of HG interactions between ExBox(4+) (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 subset of wExBox(4+) complexes. The HG interaction energies are dependent on both the size of the PAH employed and the number of pi-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. (AU)

• Processo FAPESP: 11/07623-8 - Utilização de métodos mecânicos-quânticos para estudo das ligações e interações químicas em sistemas auto-organizados com aplicação em catálise, química medicinal, eletrocromismo, armazenamento e conversão de energia
• Beneficiário: Renato Luis Tame Parreira
• Modalidade de apoio: Auxílio à Pesquisa - Jovens Pesquisadores