The vibrational spectra and conformations of ethylbenzene.
The vibrational spectra and conformations of ethylbenzene.
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DOI：
10.1016/s1386-1425(03)00309-3
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发表时间：
2004-03
期刊：
影响因子：
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通讯作者：
A. I. Fishman;A. E. Klimovitskii;A.I Skvortsov;A. Remizov
中科院分区：
文献类型：
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作者：
A. I. Fishman;A. E. Klimovitskii;A.I Skvortsov;A. Remizov
记录了氪及其氘代类似物的液态、非晶态、晶态固体和液态氪溶液的红外光谱（4000 - 250 cm-1）和液态、非晶态和晶态固体的拉曼光谱（2500- 20 cm-1）。光谱表明，在液体和无定形固体中存在少量的第二构象异构体，而只有一个构象异构体保留在结晶相中。观察到的频带波数的计算结果进行了讨论，通过比较正常模式波数和IR和RS强度计算从头算6- 31 G力场和优化的几何两种构象的两个物种。所有的正常模式的构象已被指定。
Infrared spectra (4000–250cm−1) of the liquid, amorphous, crystalline solids and solutions in liquid krypton and Raman spectra (2500–20cm−1) of the liquid as well as the amorphous and crystalline solids of ethylbenzene and its deuterated analogue—ethylbenzene-d10have 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.