The exploration of assembly mechanisms of host-guest is becoming an attractive issue. Here, the assembly mechanism of DPA with P5A was carried out combined experimental and theoretical calculations. The results of ¹H NMR titration examinations showed that the P5A can encapsulate DPA. By applying energy decomposition, ESP, IGM AIM, we were able to obtain detailed insights into the assembly mechanism of P5A⊃DPA. The results of the SAPT show that H-bond and dispersion interaction are the core energy driving forces for inclusion formation. This study will help to provide reasonable ideas for understanding the assembly mechanism of molecules in inclusion complexes.

探索来宾系统的组装机制正成为一个有吸引力的问题。在这里，DPA与P5A的组装机理是结合实验和理论计算而进行的。的结果^1个1 H NMR滴定检查表明，P5A可以封装DPA。通过施加能量分解，ESP，IGM AIM，我们能够获得详细见解的组装机制P5A ⊃ DPA。SAPT的结果表明，氢键和色散相互作用是形成夹杂物的核心能量驱动力。这项研究将有助于提供合理的思路，以理解包合物中分子的组装机理。