Microwave spectrum and barrier to internal rotation of 4-chlorophenol.
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概要
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Microwave spectra of 4-chlorophenol were observed in the frequency ranges 8–18 and 26.5–40 GHz. Rotational constants were obtained for the ground vibrational states of three isotopic species, <SUP>35</SUP>ClC<SUB>6</SUB>H<SUB>4</SUB>OH, <SUP>37</SUP>ClC<SUB>6</SUB>H<SUB>4</SUB>OH, and <SUP>35</SUP>ClC<SUB>6</SUB>H<SUB>4</SUB>OD, and for the first excited state of C–Cl out-of-plane bending mode for <SUP>35</SUP>ClC<SUB>6</SUB>H<SUB>4</SUB>OH. All the b-type Q-branch transition lines of the OH species split into doublets, but those of the OD species do not. The separation of doublets is 158.99±0.16 MHz for the ground state of <SUP>35</SUP>ClC<SUB>6</SUB>H<SUB>4</SUB>OH. An analysis of the doublets on the basis of the pseudo-symmetric internal rotor model gives the barrier height to the internal rotation of hydroxyl group as <I>V</I><SUB>2</SUB>=13.98±0.37 kJ mol<SUP>−1</SUP> for the <SUP>35</SUP>Cl species. The <I>V</I><SUB>2</SUB> value obtained is compared with the theoretical <I>V</I><SUB>2</SUB> value calculated for 4-X-phenols (X=H, F, Cl) by means of <I>ab initio</I> MO with the 4-31G basis set.
- 公益社団法人 日本化学会の論文
著者
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Yamaguchi Ichiro
Department Of Clinical Laboratory Yamagata University School Of Medicine
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Onda Masao
Department of Chemistry, Faculty of Science and Technology, Sophia University
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Motoda Takashi
Department of Chemistry, Faculty of Science and Technology, Sophia University
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