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首页> 外文期刊>Chemistry: A European journal >Tuning of Electronic Properties in Thienyl-Phosphole pi-Conjugated Systems through P-Functionalization Monitored by Raman Spectroscopy
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Tuning of Electronic Properties in Thienyl-Phosphole pi-Conjugated Systems through P-Functionalization Monitored by Raman Spectroscopy

机译：通过拉曼光谱监测的P-官能化，对噻吩-磷π共轭体系的电子性质进行调节

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摘要

Herein,a Raman spectroscopic study of a new family of 2,5-di(2-thienyl)phospholes and thienyl-capped 1,1'-diphospholes is presented.The Raman spectra have been carefully assigned with the help of density functional calculations.For di(2-thie-nyl)phospholes,two well-differentiated groups of Raman bands exist that arise either from the central phosphole ring or from the outer thiophene substitu-ents.These data reveal a segmentation of the electronic structure.This paper reports interesting relationships between geometrical data such as the BLA(bond-length alternation)parameter and Raman band wavenumbers.These correlations are unprecedented in the chemistry of phospholes and have been used to interpret the evolution of the electronic structure(aroma-ticity=pi-conjugation)upon 1)substitution of the central sulfur atom of ter-thiophene by phosphorus and 2)P-functionalization.Increasing the coordination number of the phosphole ring results in intramolecular charge transfer.The best scenario for phosphole ar-omaticity is found for 1,1'-diphosp-holes.
机译：本文介绍了一个新的2,5-二（2-噻吩基）磷族和噻吩基封端的1,1'-二磷腈的拉曼光谱研究。借助密度泛函计算对拉曼光谱进行了仔细的分配。对于二（2-噻吩基）磷脂，存在两个高分化的拉曼带基团，它们是从中心磷脂环或从外部噻吩取代基产生的。这些数据揭示了电子结构的细分。诸如BLA（键长交替）参数与拉曼能带波数之类的几何数据之间有趣的关系。这些相关性在磷脂化学中是空前的，并已被用于解释电子结构的演化（芳香性=π共轭） ）1）用磷取代叔噻吩的中心硫原子并进行2）P-官能化。增加磷脂环的配位数会导致分子内电荷转移。发现1,1'-双磷孔的磷酸芳度。

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