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弯曲π体系中的分子识别：管状分子π延长对热力学和结构的影响。

Molecular recognition in curved π-systems: effects of π-lengthening of tubular molecules on thermodynamics and structures.

作者信息

Matsuno Taisuke, Sato Sota, Iizuka Ryosuke, Isobe Hiroyuki

机构信息

JST , ERATO , Isobe Degenerate π-Integration Project , Aoba-ku , Sendai 980-8577 , Japan.

Advanced Institute for Materials Research (AIMR) and Department of Chemistry , Tohoku University , Aoba-ku , Sendai 980-8578 , Japan . Email:

出版信息

Chem Sci. 2015 Feb 1;6(2):909-916. doi: 10.1039/c4sc02812k. Epub 2014 Oct 14.

DOI:10.1039/c4sc02812k
PMID:29560176
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC5811110/
Abstract

The thermodynamics and molecular structure of a supramolecular complex between a tubular molecule, ()-(12,8)-[4]cyclo-2,8-anthanthrenylene, and fullerene were investigated. The enthalpy-driven characteristics of the association were enhanced upon lengthening of the curved sp-carbon networks in the tubular molecule as a result of an increase in the C-C contact areas in addition to the emergence of CH-π contacts with aliphatic chains. The involvement of CH-π interactions in the molecular recognition consequently increased the entropy cost for the association, and the importance of molecular structures at the edge of tubular molecules was revealed. An inflection-free, smooth surface inside the tubular molecule was revealed by crystallographic analysis, which allowed for dynamic motions of the encapsulated fullerene molecule in solution. This study provided a new example of a molecular peapod with a smoothly curved π-interface to be examined in the structure-thermodynamics relationship study and led to an in-depth understanding of peapods in general.

摘要

研究了管状分子（）-（12,8）-[4]环-2,8-蒽撑与富勒烯之间超分子复合物的热力学和分子结构。由于C-C接触面积增加以及与脂肪链出现CH-π接触，管状分子中弯曲的sp-碳网络延长时，缔合的焓驱动特性增强。CH-π相互作用参与分子识别，从而增加了缔合的熵成本，并揭示了管状分子边缘分子结构的重要性。晶体学分析揭示了管状分子内部无拐点的光滑表面，这使得包封的富勒烯分子在溶液中能够进行动态运动。本研究提供了一个具有平滑弯曲π界面的分子豆荚的新例子，可用于结构-热力学关系研究，并有助于深入理解一般的分子豆荚。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e55a/5811110/8102e6f46ffe/c4sc02812k-f5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e55a/5811110/17faf58d9769/c4sc02812k-f1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e55a/5811110/11217610219f/c4sc02812k-f2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e55a/5811110/322af4137cbc/c4sc02812k-f3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e55a/5811110/92079f8563ee/c4sc02812k-f4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e55a/5811110/8102e6f46ffe/c4sc02812k-f5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e55a/5811110/17faf58d9769/c4sc02812k-f1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e55a/5811110/11217610219f/c4sc02812k-f2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e55a/5811110/322af4137cbc/c4sc02812k-f3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e55a/5811110/92079f8563ee/c4sc02812k-f4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e55a/5811110/8102e6f46ffe/c4sc02812k-f5.jpg

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