A theoretical study is presented on perylene diimide (PDI) and perylene monoimide (PMI) and their action as sensors of amines in solution. Density functional theory (DFT) and Time dependent DFT (TDDFT) calculations are carried out on complexes of PDI and PMI with aniline in THF solution. The optimized geometries for the complexes have aniline lying parallel above the perylene at 3.15 Å and with binding energy of 0.53 eV in the ground state. The results on the excited states are consistent with a photoinduced electron transfer (PET) mechanism. The effective aniline-perylene distance resulting from a Mulliken’s approach is 3.61 Å.

对per二酰亚胺（PDI）和per二酰亚胺（PMI）以及它们作为溶液中胺的传感器的作用进行了理论研究。在THF溶液中，对PDI和PMI与苯胺的配合物进行了密度泛函理论（DFT）和与时间有关的DFT（TDDFT）计算。配合物的最佳几何构型是苯胺在the上以平行的方式在3.15Å处平行，在基态下的结合能为0.53 eV。激发态的结果与光致电子转移（PET）机制一致。Mulliken方法产生的有效苯胺-per距离为3.61Å。