| Full text | |
| Author(s): |
Nagurniak, Glaucio R.
;
Caramori, Giovanni F.
;
Parreira, Renato L. T.
;
Bergamo, Pedro A. S.
;
Frenking, Gernot
;
Munoz-Castro, Alvaro
Total Authors: 6
|
| Document type: | Journal article |
| Source: | Journal of Physical Chemistry C; v. 120, n. 28, p. 15480-15487, JUL 21 2016. |
| Web of Science Citations: | 5 |
| Abstract | |
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) | |
| FAPESP's process: | 11/07623-8 - The use of quantum-mechanical methods to study the bonds and chemical interactions in self-organizing systems with applications in catalysis, medicinal chemistry, electrochromism, energy storage and conversion |
| Grantee: | Renato Luis Tame Parreira |
| Support Opportunities: | Research Grants - Young Investigators Grants |