A synergic approach of X-ray powder diffraction and Raman spectroscopy for crystal structure determination of 2,3-thienoimide capped oligothiophenes†,Physical Chemistry Chemical Physics

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A synergic approach of X-ray powder diffraction and Raman spectroscopy for crystal structure determination of 2,3-thienoimide capped oligothiophenes†
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2018-01-02 00:00:00 , DOI: 10.1039/c7cp06679a
C. Cappuccino _{1,

2,

3,

4} , P. P. Mazzeo _{4,

5,

6,

7,

8} , T. Salzillo _{4,

9,

10,

11,

12} , E. Venuti _{4,

9,

10,

11,

12} , A. Giunchi _{4,

9,

10,

11,

12} , R. G. Della Valle _{4,

9,

10,

11,

12} , A. Brillante _{4,

9,

10,

11,

12} , C. Bettini _{4,

13,

14} , M. Melucci _{4,

13,

14} , L. Maini _{1,

2,

3,

4}

Affiliation

This work presents a Raman based approach for the rapid identification of the molecular conformation in a series of new 2,3-thienoimide capped quaterthiophenes, whose crystal structures were determined by synchrotron radiation X-ray powder diffraction. These systems display two conformational polymorphs, known as forms A and B, as a result of the anti–anti–anti and syn–anti–syn arrangements of the quaterthiophene cores. In a micro-Raman and computational study, the spectroscopic differences between the conformers were detected and proved to be suitable markers for polymorph identification. Thus, the synergic employment of diffraction and Raman spectroscopy techniques yields a full and reliable characterization of 2,3-thienoimide capped quaterthiophene compounds in their solid state.

中文翻译：

X射线粉末衍射和拉曼光谱的协同方法测定2，3-硫代亚酰亚胺封端的低聚噻吩的晶体结构†

这项工作提出了一种基于拉曼的方法，用于快速鉴定一系列新型的2,3-硫代酰亚胺覆盖的四噻吩的分子构象，其晶体结构是通过同步辐射X射线粉末衍射确定的。这些系统显示两个构象多晶型物，称为形式A和B，作为结果的抗-抗-抗和顺-反-顺四噻吩核的排列。在微拉曼和计算研究中，检测到构象异构体之间的光谱差异，并被证明是鉴定多晶型物的合适标记。因此，衍射和拉曼光谱技术的协同应用产生了固态的2,3-噻吩亚胺封端的四噻吩化合物的完整而可靠的表征。

更新日期：2018-01-02

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