Self-Assembly of Grid and Helical Hydrogen-Bonded Arrays Incorporating Bowl-Shaped Receptor Sites That Bind Globular Molecules

Michaele J. Hardie; Peter D. Godfrey; Colin L. Raston

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Self-Assembly of Grid and Helical Hydrogen-Bonded Arrays Incorporating Bowl-Shaped Receptor Sites That Bind Globular Molecules

机译：网格和螺旋氢键阵列的自组装结合碗形的绑定球状分子的受体站点。

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1, 2-Dicarbadodecaborane (12) (o-carborane) and bowl-shaped cyclotriveratrylene (CTV) self-assemble through bifurcated C-H_(carborane)...(O)_2 hydrogen bonds into infinite arrays with two-dimensional (2D) hexagonal grid or helical chain topologies. The in-built shape-specific receptor sites bind o-carborane or fullerene C_(70). The structures of two such supramolecular systems in the solid state were established: (o-carborane)_2 (CTV) features hydrogenbonded carborane...CTV hexagonal grids as well as CTV...carborane host-guest interactions, while a helical hydrogen-bonded carborane...CTV chain is formed in the quaternary system (C_(70)) (o-carborane)(CTV) (1, 2-dichlorobenzene) in addition to CTV...C_(70) host-guest interactions. The bifurcated C-H_(carborane)...(O)_2 hydrogen bonding interaction common to both these structures was studied on the model system (o-carborane)(1, 2-dimethoxybenzene) using ab initio calculations and found to be energetically favoured by 5.48 kcal mol~(-1), whereas a B-H_(carborane)...(O)_2 bifurcated hydrogen bonding was less favoured at 1.13 kcal mol~(-1).

机译：1，2-二氨基十二碳杂硼烷（12）（邻-碳硼烷）和碗形环三亚戊二烯（CTV）通过分叉的C-H_（碳硼烷）...（O）_2氢键自组装成二维（2D）的无限阵列）六角形网格或螺旋链拓扑。内置的特定形状的受体位点结合邻-碳硼烷或富勒烯C_（70）。建立了两个这样的固态超分子系统的结构：（o-carborane）_2（CTV）具有氢键连接的碳硼烷... CTV六角形网格以及CTV ... carborane主-客体相互作用，而螺旋氢-除CTV ... C_（70）主客体相互作用外，四元体系（C_（70））（邻-甲碳烷）（CTV）（1，2-二氯苯）还形成了键合的碳硼烷... CTV链。在模型系统（o-carborane）（1，2-didimethoxybenzene）上使用从头算法研究了这两种结构共有的分叉C-H_（carborane）...（O）_2氢键相互作用5.48 kcal mol〜（-1）时，B-H_（碳硼烷）...（O）_2分叉的氢键作用较小，为1.48 kcal mol〜（-1）。

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《Chemistry: A European journal》 |1999年第6期|共6页
作者
Michaele J. Hardie; Peter D. Godfrey; Colin L. Raston;
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正文语种 eng
中图分类化学;应用化学;
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ab initio calculations; carboranes; crystal engineering; fullerenes; host-guest chemistry;

机译：从头算;碳烷;晶体工程;富勒烯;客体化学;

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1. Self-Assembly of Grid and Helical Hydrogen-Bonded Arrays Incorporating Bowl-Shaped Receptor Sites That Bind Globular Molecules [J] . Michaele J. Hardie, Peter D. Godfrey, Colin L. Raston Chemistry: A European journal . 1999,第6期

机译：网格和螺旋氢键阵列的自组装结合碗形的绑定球状分子的受体站点。
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Self-Assembly of Grid and Helical Hydrogen-Bonded Arrays Incorporating Bowl-Shaped Receptor Sites That Bind Globular Molecules

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