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

Autor(es)

Nagurniak, Glaucio R. ^[1] ; Caramori, Giovanni F. ^[1] ; Munoz-Castro, Alvaro ^[2] ; Parreira, Renato L. T. ^[3] ; da Silva, Eder H. ^[3]

Afiliação do(s) autor(es)

^[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

• Tipo de documento: Artigo Científico
• Fonte: International Journal of Quantum Chemistry; v. 118, n. 15 AUG 5 2018.
• Citações Web of Science: 3

Resumo

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)

• 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