Molecular recognition in curved π-systems: effects of π-lengthening of tubular molecules on thermodynamics and structures.
Molecular recognition in curved π-systems: effects of π-lengthening of tubular molecules on thermodynamics and structures.
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DOI：
10.1039/c4sc02812k
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发表时间：
2015-02-01
期刊：
影响因子：
8.4
通讯作者：
Isobe H
中科院分区：
文献类型：
--
作者：
Matsuno T;Sato S;Iizuka R;Isobe H
研究了管状分子(P)-(12，8)-[4]环-2，8-亚乙基乙烯-富勒烯超分子络合物的热力学和分子结构。研究了管状分子(P)-(12，8)-[4]环-2，8-亚乙基乙烯-富勒烯超分子络合物的热力学和分子结构。由于C-C接触面积的增加以及CH-π与脂肪链的接触的出现，随着管状分子中弯曲的sp2-碳网络的延长，缔合的焓驱动特征得到了增强。CH-π相互作用参与了分子识别，从而增加了缔合的熵成本，揭示了管状分子边缘分子结构的重要性。通过结晶学分析发现，管状分子内部没有弯曲，表面光滑，这使得包裹的富勒烯分子在溶液中可以动态运动。这项研究提供了一个具有光滑弯曲π界面的分子豆荚的新例子，将在结构-热力学关系研究中进行检验，并导致对豆荚总体的深入了解。
The thermodynamics and molecular structure of a supramolecular complex between a tubular molecule, (P)-(12,8)-[4]cyclo-2,8-anthanthrenylene, and fullerene were investigated. The thermodynamics and molecular structure of a supramolecular complex between a tubular molecule, (P)-(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 sp2-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.
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