乙苯的振动光谱与构象
The vibrational spectra and conformations of ethylbenzene.
作者信息
Fishman A I, Klimovitskii A E, Skvortsov A I, Remizov A B
机构信息
Kazan State University, Kremlevskaya Street 18, Kazan 420008, Russia.
出版信息
Spectrochim Acta A Mol Biomol Spectrosc. 2004 Mar;60(4):843-53. doi: 10.1016/S1386-1425(03)00309-3.
Infrared spectra (4000-250 cm-1) of the liquid, amorphous, crystalline solids and solutions in liquid krypton and Raman spectra (2500-20 cm-1) of the liquid as well as the amorphous and crystalline solids of ethylbenzene and its deuterated analogue-ethylbenzene-d(10) have been recorded. The spectra indicate that in the liquid and amorphous solids a small amount of a second conformer is present, whereas only one conformer remains in the crystalline phases. Assignments of the observed band wave numbers are discussed by comparison with normal mode wave numbers and IR and RS intensities calculated from ab initio 6-31G force fields and optimised geometries for both conformers for two species. All of the normal modes of conformers have been assigned.
记录了乙苯及其氘代类似物乙苯 - d(10)在液态氪中的液体、非晶态、晶态固体以及溶液的红外光谱（4000 - 250 cm⁻¹），以及液体、非晶态和晶态固体的拉曼光谱（2500 - 20 cm⁻¹）。光谱表明，在液体和非晶态固体中存在少量的第二种构象异构体，而在晶相中仅保留一种构象异构体。通过与从两种物质的两个构象异构体的从头算6 - 31G力场和优化几何结构计算得到的简正模式波数以及红外和拉曼强度进行比较，讨论了观察到的谱带波数的归属。已对构象异构体的所有简正模式进行了归属。
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