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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

The ability of Ex(2)Box(4+) to interact with guests containing -electron-rich and -electron-poor moieties

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Author(s):
Nagurniak, Glaucio R. [1] ; Caramori, Giovanni F. [1] ; Munoz-Castro, Alvaro [2] ; Parreira, Renato L. T. [3] ; da Silva, Eder H. [3]
Total Authors: 5
Affiliation:
[1] Univ Fed Santa Catarina, Dept Quim, Campus Univ Trindade, BR-88040900 Florianopolis, SC - Brazil
[2] Univ Autonoma Chile, Lab Quim Inorgan & Mat Mol, Llano Subercaceaux 2801, Santiago - Chile
[3] Univ Franca, Nucleo Pesquisas Ciencias Exatas & Tecnol, Franca, SP - Brazil
Total Affiliations: 3
Document type: Journal article
Source: International Journal of Quantum Chemistry; v. 118, n. 15 AUG 5 2018.
Web of Science Citations: 3
Abstract

The ability of ExBox(4+) as a host, able to trap guests containing both -electron rich (polycyclic aromatic hydrocarbons-PAHs) and -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 -electron-rich or -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 - stacking. (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