Far Infrared Spectra, Conformational Equilibrium, Barriers to Internal Rotation, Vibrational Assignment and ab initio Calculations of 2-Fluoroethanol
Far Infrared Spectra, Conformational Equilibrium, Barriers to Internal Rotation, Vibrational Assignment and ab initio Calculations of 2-Fluoroethanol
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DOI：
10.1524/zpch.1995.191.part_1.023
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发表时间：
1995
期刊：
影响因子：
--
通讯作者：
J. Durig;P. Klaeboe;G. Guirgis;Li-Feng Wang;Jian Liu
中科院分区：
文献类型：
--
作者：
J. Durig;P. Klaeboe;G. Guirgis;Li-Feng Wang;Jian Liu
The far infrared spectrum (370 to 50 cm"1) of gaseous 2-fluoroethanol has been recorded at a resolution of 0.10 cm"1. The fundamental asymmetric torsion of the more stable gauche (Gg') conformer (relative orientation around the C—C bond) where the fluorine and oxygen atoms are gauche to one another has been observed at 150 cm-1. For the high energy trans (Tt) conformer the fundamental asymmetric torsional mode and accompanying excited states are assigned to a series of Q branches in the region of 81 to 69 cm"1. From these data the potential function for internal rotation around the C—C bond of the FCH2 asymmetric top has been determined and the potential coefficients are : V, = 263±16, V2 = -542±16, V3 = 1132+5, and V4 = -198±2cm"1. The trans to gauche, gauche to gauche, and gauche to trans barriers have been determined to be 643, 1753 and 1005 cm"1, respectively, with an enthalpy difference between the conformers of 362±48cm"1 (1.04±0.14 kcal/mol). The structural parameters, conformational stabilities, barriers to internal rotation and fundamental vibrational frequencies which have been determined experimentally, are compared to those obtained from ab initio Hartree-
