Competitive Inclusion of Disubstituted Benzene Regioisomers with Crystals of p-tert-Butylcalix[4]arene,Crystal Growth & Design

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Competitive Inclusion of Disubstituted Benzene Regioisomers with Crystals of p-tert-Butylcalix[4]arene
Crystal Growth & Design ( IF 3.2 ) Pub Date : 2017-09-18 00:00:00 , DOI: 10.1021/acs.cgd.7b01007
Naoya Morohashi ₁ , Ayano Tonosaki ₁ , Taro Kitagawa ₁ , Takuro Sasaki ₁ , Kohei Ebata ₁ , Tetsutaro Hattori ₁

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A crystal of p-tert-butylcalix[4]arene (1) has selectively included regioisomers of eight different disubstituted benzenes, giving inclusion crystals classified into four types: 2:1 (host/guest) with p-isomer and 1:1 with o-, m-, and p-isomers. X-ray crystallographic analysis of 1₂·p-xylene, 1·o-cresol, 1·m-dichlorobenzene, and 1·p-chlorotoluene, which were chosen as representatives for the individual types of inclusion crystals, revealed that the electrostatic properties and steric bulk of the substituents in the rigid guest molecules are efficiently reflected in the interaction with the host molecules, which construct flexible bilayer-based packing structures in the inclusion crystals. This is considered as a principal origin for the high selectivity and wide applicability achieved in the inclusion of aromatic regioisomers with crystals of compound 1.

中文翻译：

用的晶体中双取代苯区域异构体的竞争包p -叔-Butylcalix [4]芳烃

的晶体对-叔-butylcalix [4]芳烃（1）具有选择性地包括八个不同取代的苯的区域异构体，得到分为四种类型晶体包含：2：1（主体/客体）与p -异构体和1：1的o-，m-和p-异构体。的X射线晶体学分析1 ₂ · p二甲苯，1 · ö甲酚，1对·米-二氯苯，和1 · p-氯甲苯被选作包涵体晶体的单个类型的代表，它揭示了刚性客体分子中取代基的静电性质和空间体积在与主体分子的相互作用中得到了有效反映，从而构成了基于柔性双层的堆积夹杂物晶体中的结构。这被认为是在将芳香族区域异构体与化合物1的晶体包括在一起时实现的高选择性和广泛适用性的主要来源。

更新日期：2017-09-19

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