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A prerequisite for the design and synthesis of materials with nonlinear optical (NLO) properties is a molecular building block that can be incorporated into a solid in an appropriately functionalized and oriented manner. To obtain new, single-crystal materials that exhibit electrooptical (EO) effects more pronounced than those of the currently known organic NLO crystals,[' -41 stable molecules showing hyperpolarizabilities B, of up to 10000 x m 4 V 1 and. having dipole moments that can be aligned in a parallel manner within the solid are required. While a large number of target compounds can be envisioned based on these known criteria,I3. ' 1 the probability is low that during the crystallization of pure NLO compounds a crystal structure with a parallel arrangement of the b, axes is realized (about 25% for an acentric space group, less than 5 % for a nearly parallel Hence, the question of alternatives for the formation of crystalline and structurally optimized EO materials arises. In this study it is shown that perhydrophenylene (PHTP)I6] forms inclusion compounds with electronically optimized NLO species, in which the guest molecules can attain a parallel arrangement; materials with polar properties on a macroscopic level are formed about 90% of the time.

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How can the efficiency of formation of polar materials be improved? The work presented ehre makes use of the concept of supramolecular synthons, resulting in an inclusion formation approach that produces a nearly four times higher yield of polar crystal structures than the crystallization of dipolar molecules alone. The xample of co‐crystallization of racemic all‐trans perhydrotriphenylene (PHTP) with linear acceptors or donors is analyzed, and it is suggested that thie “Property‐directed” synthesis has a potentially high degree of predictability.