Hydrogen Bonded Dimers of Triurea Derivatives of Triphenylmethanes

Tri-(2-alkoxy-5-ureido-phenyl)methanes represent a novel self-complementary motif forming hydrogen bonded homo- and heterodimers in
nonpolar, aprotic solvents as evidenced by 1H NMR and ESI-mass spectra and by the formation of heterodimers. MD simulations suggest the
formation of hydrogen bonds of different strength in agreement with NMR data. The dimerization does not interfere with that of tetraurea
calix[4]arenes. A combination of both motifs may be used therefore to build up larger structures via self-assembly processes.

三(2-烷氧基-5-脲基苯基)甲烷（Tri-(2-alkoxy-5-ureido-phenyl)methanes）是一类新型自互补基元，可在非极性非质子溶剂中形成氢键结合的均二聚体与异二聚体，该结论经氢核磁共振谱（1H NMR）、电喷雾质谱（ESI-mass）以及异二聚体的形成实验得以证实。分子动力学模拟（MD simulations）结果显示，体系中存在不同强度的氢键作用，与核磁共振谱数据一致。该二聚化过程不会干扰四脲基杯[4]芳烃（tetraurea calix[4]arenes）的二聚化行为，因此可将两类基元结合，通过自组装过程构建更大的分子结构。