Anion-π interactions in cyanuric acids:: A combined crystallographic and computational study
Anion-π interactions in cyanuric acids:: A combined crystallographic and computational study
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DOI：
10.1002/chem.200500783
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发表时间：
2005-11-04
影响因子：
4.3
通讯作者：
Garau, C
中科院分区：
文献类型：
--
作者：
Frontera, A;Saczewski, F;Garau, C
用高水平从头计算方法计算了异氰尿酸配合物和几种阴离子硫衍生物的若干结构。利用分子极化相互作用势（MIPp）方法和Bader分子中原子理论研究了配合物的性质。这些分子与阴离子形成有利的配合物，可以作为结合单元用于构建阴离子分子识别受体。在一些情况下，阴离子- π相互作用已经通过x射线晶体学实验证明。
Several structures of a complexes of isocyanuric acid and of several thio derivatives with anions have been computed by using high level ab initio calculations. The nature of the complexes has been studied by means of the method of molecular interaction potential with polarization (MIPp) and Bader's theory of atoms-in-molecules. These molecules form favorable complexes with anions and can be used as binding units for building receptors for the molecular recognition of anions. In several cases, the anion-pi interaction has been demonstrated experimentally by means of X-ray crystallography.