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通过在竹节环糊精大环的入口处安装宽敞的取代基来逆转其对无机阴离子的选择性。

Reversing selectivity of bambusuril macrocycles toward inorganic anions by installing spacious substituents on their portals.

作者信息

Rando Carola, Grewal Surbhi, Sokolov Jan, Kulhánek Petr, Šindelář Vladimír

机构信息

Department of Chemistry, Faculty of Science, Masaryk University Kamenice 5 625 00 Brno Czech Republic.

RECETOX, Faculty of Science, Masaryk University Kamenice 5 625 00 Brno Czech Republic

出版信息

Chem Sci. 2024 Dec 6;16(3):1288-1292. doi: 10.1039/d4sc07150f. eCollection 2025 Jan 15.

DOI:10.1039/d4sc07150f
PMID:39677942
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11639902/
Abstract

Two chiral bambusurils, which are diastereomers to each other, show remarkable differences in their binding affinity and selectivity toward inorganic anions as determined by isothermal titration calorimetry. These differences are explained by quantum-chemical calculations.

摘要

两种互为非对映异构体的手性竹节环脲，通过等温滴定量热法测定，它们对无机阴离子的结合亲和力和选择性存在显著差异。这些差异通过量子化学计算得到了解释。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/90c8/11734177/8be054dba436/d4sc07150f-f4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/90c8/11734177/79ba774aa47d/d4sc07150f-f1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/90c8/11734177/63b52c37c63f/d4sc07150f-f2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/90c8/11734177/65776113be69/d4sc07150f-f3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/90c8/11734177/8be054dba436/d4sc07150f-f4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/90c8/11734177/79ba774aa47d/d4sc07150f-f1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/90c8/11734177/63b52c37c63f/d4sc07150f-f2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/90c8/11734177/65776113be69/d4sc07150f-f3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/90c8/11734177/8be054dba436/d4sc07150f-f4.jpg

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B97-3c: A revised low-cost variant of the B97-D density functional method.B97-3c：B97-D 密度泛函方法的修订低成本变体。
J Chem Phys. 2018 Feb 14;148(6):064104. doi: 10.1063/1.5012601.
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