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首页> 外文期刊>European Chemical Bulletin >Electronic and spectral properties of phosphonium ylides-betaines, derivatives of 2 oxazoline-5-one with conjugated and non-conjugated substituents
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Electronic and spectral properties of phosphonium ylides-betaines, derivatives of 2 oxazoline-5-one with conjugated and non-conjugated substituents

机译：2-甜菜碱，具有共轭和非共轭取代基的2恶唑啉-5-one衍生物的电子和光谱性质

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摘要

The spectral and quantum-chemical study of phosphonium ylides derivatives of 2?oxazoline-5-one with both conjugated and non-conjugated substituents were performed. It was shown that considerable positive charge is located at phosphorus atom, whereas the substantial negative charge is fixed at sulfur atom. It has been found from the calculations and 13 C NMR spectral data that introducing of the non-conjugated and conjugated substituents in the position 2 of the oxazole cycle in thiaphosphonium ylides causes only small change in the molecular equilibrium geometry and in charge distribution in oxazole moiety, whereas spectral characteristics of substituted derivatives are very sensitive to the nature of the lowest electron transitions which reflects in changes of their absorption maxima.
机译：进行了具有共轭和非共轭取代基的2′-恶唑啉-5-酮phospho衍生物的光谱和量子化学研究。结果表明，大量的正电荷位于磷原子上，而大量的负电荷固定于硫原子上。从计算和13 C NMR光谱数据已经发现，在噻唑鎓叶立德的恶唑循环的位置2处引入非共轭和共轭取代基仅引起分子平衡几何形状和恶唑部分中电荷分布的微小变化。 ，而取代衍生物的光谱特性对最低电子跃迁的性质非常敏感，这反映了其最大吸收率的变化。

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