Vibrational spectra, thermodynamic functions and barriers to internal rotation for isomeric trifluoromethylbenzoyl chlorides
Vibrational spectra, thermodynamic functions and barriers to internal rotation for isomeric trifluoromethylbenzoyl chlorides
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异构三氟甲基苯甲酰氯的振动光谱、热力学函数和内旋转势垒
DOI：
10.1002/jrs.1250230304
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发表时间：
1992
影响因子：
2.5
通讯作者：
O. Singh
中科院分区：
文献类型：
--
作者：
R. Shanker;R. Yadav;I. S. Singh;O. Singh
记录了邻、间、对三氟甲基苯甲酰氯的偏振拉曼光谱（50-4000 cm-1）和红外光谱（180-4000 cm-1），并假定Cs对称性，归属了所有45个（30 a '+15 a“）简正振动模。COCl和CF 3基团的内部模式的一致的分配。利用三种异构体的振动频率和假定的结构参数，计算了热力学函数，并确定了COCl和CF 3顶部的内旋转势垒
The polarized Raman spectra (50-4000 cm −1 ) and IR spectra (180-4000 cm −) of o-, m- and p-trifluoromethulbenzoyl chlorides were recorded and all the 45 (30a'+15a″) normal modes of vibration were assigned assuming C s symmetry. Consistent assignments for the internal modes of the COCl and CF 3 groups are proposed. Thermodynamic functions were computed and barriers to internal rotations for the COCl and CF 3 tops were determined, using the assigned vibrational frequencies and assumed structural parameters for the three isomers