CONFORMATIONAL-ANALYSIS .3. MOLECULAR-STRUCTURE AND COMPOSITION OF 2-FLUOROETHANOL AS DETERMINED BY ELECTRON-DIFFRACTION
CONFORMATIONAL-ANALYSIS .3. MOLECULAR-STRUCTURE AND COMPOSITION OF 2-FLUOROETHANOL AS DETERMINED BY ELECTRON-DIFFRACTION
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DOI：
10.1021/ja00806a010
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发表时间：
1973-01-01
影响因子：
15
通讯作者：
HEDBERG, K
中科院分区：
文献类型：
--
作者：
HAGEN, K;HEDBERG, K
The structure and composition of 2-fluoroethanol at 156 have been investigated. The molecules exist almost entirely (> 90%) in the gauche form, presumably because of the formation of a strong intramolecular hydro-gen bond. Assuming AS= St—Sg= 3.6 cal/(K mol) as in 2-chloroethanol, we find AE=Et—Eg tobe greater than 2.8 kcal/mol and probably at least 0.7 kcal/mol greater thanin 2-chloroethanol; the hydrogen bond strength in 2-fluoroethanol is thus probably at least 0.7 kcal/mol greater than in 2-chloroethanol. The more important structural results with 2 values including estimates of systematic error and correlation among the observations arerc-H= 1.105 (0.003) A, aj-f= 1.400 (0.005) A, rc-o= 1.418 (0.006) A, rc-c= 1.513 (0.003) Á, Z CCF= 107.7 (1.4), ZCCO= 112.2 (1.9), ZHCH= 110.6 (1.8), ZOCCFdh= 64.6 (1.1),/CH= 0.0760 (0.0057) A, and lc-o (= lc-c=
