Lozano David, Álvarez-Yebra Rubén, López-Coll Ricard, Lledó Agustí
Institut de Química Computacional i Catàlisi (IQCC) , Departament de Química , Universitat de Girona , c/Maria Aurèlia de Capmany 69 , 17003 Girona , Spain . Email:
Chem Sci. 2019 Sep 23;10(44):10351-10355. doi: 10.1039/c9sc03158h. eCollection 2019 Nov 28.
We report a conformationally flexible deep cavitand receptor based on calix[5]arene and stabilized by a cooperative network of hydrogen bonds. The receptor binds coronene selectively over smaller polycyclic aromatic hydrocarbons, but is flexible enough to adapt to a smaller guest that presents a complementary electron deficient surface. The unique dynamic properties of this system have been thoroughly studied by NMR spectroscopy and molecular dynamics (MD) simulations.
我们报道了一种基于杯[5]芳烃的构象灵活的深穴受体，它通过氢键协同网络得以稳定。该受体对晕苯的选择性高于较小的多环芳烃，但具有足够的灵活性以适应具有互补缺电子表面的较小客体。通过核磁共振光谱和分子动力学（MD）模拟对该体系独特的动力学性质进行了深入研究。
