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The crystal structure of the host−guest complex formed between a benzene tricarboxamide-linked zinc trisporphyrinate [Zn3-1] and R-1-phenylethylamine reveals there are two diastereomers of the 1:3 complexes. R-1-Phenylethylamines adopt the “inside” coordination mode, which is stabilized by hydrogen bonds. Density functional theory calculations suggest that one diastereomer is energetically favorable, which dominates the circular dichroism signals.
We have designed and synthesized a novel zinc trisporphyrinate with a benzene tricarboxamide as the linker. In the presence of a large excess of 1-phenylethylamine, single crystals of the corresponding 1:3 host–guest complex were obtained, which provide the crystallographic structure of a host–guest complex consisting of an achiral porphyrin and a chiral monoamine. The structure reveals the 1-phenylethylamines adopt the “inside” binding mode that is stabilized by intramolecular hydrogen bonds. The NH2 of the 1-phenylethylamine is involved in both coordination and hydrogen bonding interactions. Circular dichroism (CD) and ultraviolet–visible spectra revealed that the 1:3 host–guest complex is dominant in the presence of a large excess of 1-phenylethylamine. The crystal structure shows there are two diastereomers of the 1:3 host–guest complexes. Density functional theory and TDDFT calculations suggest that one of the diastereomers is more energetically favorable, which dominates the CD signals.
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