构象异构
乙苯
无定形固体
拉曼光谱
红外光谱学
谱线
从头算
材料科学
氪
氘
从头算量子化学方法
结晶学
化学
分析化学(期刊)
有机化学
分子
原子物理学
光学
物理
氙气
苯
天文
作者
А. И. Фишман,Alexander E. Klimovitskii,А. И. Скворцов,А. Б. Ремизов
标识
DOI:10.1016/s1386-1425(03)00309-3
摘要
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.
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