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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Conformational changes in cryptophane having C-1-symmetry studied by vibrational circular dichroism
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Conformational changes in cryptophane having C-1-symmetry studied by vibrational circular dichroism

机译：通过振动圆二色性研究具有C-1对称性的隐密码子的构象变化

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摘要

Vibrational circular dichroism (VCD) measurements and density functional theory (DFT) calculations were used to obtain the absolute configuration of a cryptophane molecule having C-1-symmetry (labeled cryptophane-H H). This molecule exhibits chiroptical properties different from those published for cryptophane-A having D-3-symmetry [Brotin et al. J. Am. Chem. Soc. 2006, 128, 5533-5540]. In particular, we have shown that the conformation of the aliphatic linkers is very dependent on the solvent used and its ability to enter (CDCl3 solution) or not (C2D2Cl4 Solution) in the cryptophane cavity. Calculations performed at the DFT (B3PW91/6-31G*) level establish, besides the absolute configuration, the preferential anti and gauche conformations of the aliphatic linkers of the chloroform@cryptophane-H complex and the empty cryptophane-H molecule, respectively. Polarimetric measurements performed in several solvents reflect also the change of conformation of the bridges upon guest encapsulation.
机译：振动圆二色性（VCD）测量和密度泛函理论（DFT）计算被用来获得具有C-1对称性的隐身分子（标记为隐身H H）的绝对构型。该分子表现出与具有D-3-对称性的隐身-A所公开的手性[Brotin等人，J.Am.Chem.Soc。，1992，6，3，4]。 J.上午化学Soc。 2006，128，5533-5540]。特别地，我们已经表明，脂族连接基的构象非常取决于所用溶剂及其进入（CDCl3溶液）或不进入（C2D2Cl4溶液）隐色子腔的能力。在DFT（B3PW91 / 6-31G *）级别进行的计算，除了绝对构型以外，还分别建立了chloroform @ cryptophane-H复合物和空的cryptophane-H分子的脂族接头的优先抗构象和gauche构象。在几种溶剂中进行的极化测量也反映了客户封装后桥的构象变化。

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