Perfect Separation of n-Pentane and Iso-pentane by Nonporous Adaptive Crystals of Perethylated Pillar[5]arene

IF 4.3 3区材料科学 Q1 ENGINEERING, ELECTRICAL & ELECTRONIC ACS Applied Electronic Materials Pub Date : 2024-09-16 DOI:10.1021/acs.cgd.4c00977

Jingyu Chen, Xinkai Liang, Chunlong Pan, Minghao Liang, Wenzhi Yang, Sha Wu, Haoze Zhu, Jiong Zhou

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Abstract

The separation of n-pentane (n-PT) and iso-pentane (iso-PT) mixtures represents a significant challenge in the petrochemical industry. In this study, we propose an innovative, efficient, and energy-saving method for the adsorptive separation of n-PT and iso-PT mixtures using nonporous adaptive crystals (NACs) based on perethylated pillar[5]arene (EtP5), achieving 100% purity. The single crystal structure suggests that the high selectivity is due to multiple noncovalent interactions between EtP5 and n-PT as well as the formation of newly stable crystals of n-PT@EtP5. Density functional theory demonstrates that the host–guest interaction of n-PT@EtP5 is mainly concentrated in the cavity center of EtP5, and the aromatic area of EtP5 contributes the most. Additionally, NACs of EtP5 exhibit recyclability due to the reversible transformation between the guest-free and guest-loaded structures.

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利用过乙基支柱[5]炔的无孔自适应晶体完美分离正戊烷和异戊烷

正戊烷（n-PT）和异戊烷（iso-PT）混合物的分离是石化行业面临的一项重大挑战。在本研究中，我们提出了一种创新、高效、节能的方法，利用基于过乙基柱[5]炔（EtP5）的无孔自适应晶体（NACs）吸附分离正戊烷和异戊烷混合物，纯度达到 100%。单晶结构表明，EtP5 和 n-PT 之间的多种非共价相互作用以及 n-PT@EtP5 新稳定晶体的形成是高选择性的原因。密度泛函理论表明，n-PT@EtP5 的主客体相互作用主要集中在 EtP5 的空腔中心，而 EtP5 的芳香区贡献最大。此外，由于无客体结构和客体负载结构之间的可逆转变，EtP5 的 NAC 具有可回收性。

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