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首页> 外文期刊>Physical chemistry chemical physics: PCCP >Ferrocenes with simple chiral substituents: an in-depth theoretical and experimental VCD and ECD study
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Ferrocenes with simple chiral substituents: an in-depth theoretical and experimental VCD and ECD study

机译：具有简单的手性取代基的亚钨烯：深入的理论和实验VCD和ECD研究

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摘要

Circular dichroism spectra in the IR range (VCD = vibrational circular dichroism) and in the UV range (ECD = electronic circular dichroism) have been recorded for both enantiomers of simple monosubstituted ferrocenes containing chiral pendants: 1-acetoxyethylferrocene, 1, 1-methoxyethylferrocene, 2, and 1-hydroxyethylferrocene, 3; the related disubstituted 1,1'-bis(1-hydroxyethyl) ferrocene, 4, was also considered. These two types of spectra, with the support of DFT calculations, concur to unequivocally confirm the absolute configuration for 1-4. In particular, our computational results point out the clear advantage of using an anharmonic oscillator model for the interpretation of VCD spectra of chiral ferrocenes. Interesting conformational properties are either confirmed or established by the technique, like the eclipsed conformation of the two cyclopentadienyl rings and an intra-molecular interaction involving the OH for 3. For 4, NMR, VCD and IR spectra are compatible with dimer formation and in this case a distorted conformation is predicted. Of utmost importance for the absolute configuration assignment in mono-substituted ferrocenes, we were able to identify a diagnostic VCD band at 950 cm(-1) and a (low intensity) ECD band that clearly indicate the absolute configuration of the whole series.
机译：为含有手性悬膜的简单单磺酸丁烷的映体（VCD =振动圆形二色性）和UV范围（ECD =电子圆形二色性）和UV范围（ECD =电子圆形二中间）中的圆形二中间频谱已经记录了含有手性吊坠的映体：1-乙酰氧基乙基计烯，1,1-甲氧基乙基费率， 2和1-羟乙基计烯，3;还考虑了相关二取代的1,1'-双（1-羟基乙基）二茂铁。这两种类型的光谱，随着DFT计算的支持，同样透明地确认1-4的绝对配置。特别是，我们的计算结果指出使用Anharmonic振荡器模型来解释手性偶联的vcd光谱的明显优点。有趣的构象性能是通过该技术确认或建立的，如两个环戊二烯基环的eMLIPSED构象和涉及OH的分子间相互作用3.对于4，NMR，VCD和IR光谱与二聚体形成相容，并在其中兼容案例预测了扭曲的构象。对于单替代的Ferrocenes中绝对配置分配至关重要，我们能够在950cm（-1）和（低强度）ECD频段处识别诊断VCD频带，清楚地表示整个系列的绝对配置。

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