The crystal structure of a bisporphyrin cleft molecule revealed that the head-to-head dimeric structure is directed by the intermolecular self-complementary hydrogen-bonding interactions of amide groups and π-π stacking interactions. The UV/Vis absorption spectrum of the homodimeric structure in the solid-state resulted in a broad Soret band. Time-dependent density functional theory (TD-DFT) calculation of the dimer indicated that an intra- and intermolecular charge transfer transition as well as a π-π* transition were responsible for the observed broad Soret band.

中文翻译：

---

双卟啉二聚体的自互补结构

双卟啉裂缝分子的晶体结构表明，头对头二聚体结构是由酰胺基团的分子间自互补氢键相互作用和π-π堆积相互作用引导的。固态同二聚体结构的 UV/Vis 吸收光谱产生宽的 Soret 谱带。二聚体的时间相关密度泛函理论 (TD-DFT) 计算表明，分子内和分子间电荷转移跃迁以及 π-π* 跃迁是观察到的宽索雷带的原因。