Investigation of the assembly mechanism of N1, N4-di (pyridin-4-yl) terephthalamide with pillar[5]arene: Experiment and quantum chemical study

Abstract 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.