Seminário 02/2018 do PPG-Física – Palestrante convidado Dr. Glaucio R. Nagurniak
O PPG-Física convida a comunidade de estudantes e Professores da UFPel para o seminário do Dr. Glaucio R. Nagurniak, Pós-Doutorando do PPG-Física sob supervisão do Prof. Maurício Jeomar Piotrowski.
O PPG-Física terá o prazer de recebê-lo para ministrar o seminário conforme informações abaixo:
“The ability of Ex2Box 4+ to interact with guests containing π-electron-rich and π-electron-poor moieties”.
The ability of Ex2Box 4+ as a host, able to trap guests containing both π-electron rich (polycyclic aromatic hydrocarbons-PAHs) and π-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 π-electron-rich or p-electron-poor moieties, and no significant charge-transfer was observed. All in all, HG interactions are predominantly modulated
by π- π stacking.
Data: quinta-feira, 17/05.
Sala 114, Prédio 16, Campus Capão do Leão