Molecular force fields of s-trans-1,3-butadiene and the second stable conformer.
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概要
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Normal-coordinate analyses of <I>s</I>-<I>trans</I>-1,3-butadiene and its various deuterated and <SUP>13</SUP><I>C</I>-substituted analogs were performed using the group-coordinate force field, and a set of force constants was determined. The infrared spectra of the second stable conformer of 1,3-butadiene-<I>d</I><SUB>0</SUB>, -1,1,4,4-<I>d</I><SUB>4</SUB>, and -<I>d</I><SUB>6</SUB> were analyzed on the basis of normalcoordinate calculations of the planar <I>s</I>-<I>cis</I> form and a nonplanar <I>gauche</I> form. Such an analysis suggests that the second stable conformer takes a <I>gauche</I> form rather than the <I>s</I>-<I>cis</I>. To increase the number of reliable data to be used in this study, the infrared and Raman spectra of the <I>d</I><SUB>0</SUB>, 1,1,4,4-<I>d</I><SUB>4</SUB>, and <I>d</I><SUB>6</SUB> species were observed in low-temperature Ar matrices. The infrared spectra of the second stable conformer were also observed using a combination of the high-temperature nozzle and low-temperature matrix techniques.
- 公益社団法人 日本化学会の論文
著者
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Takeuchi Hideo
Department Of Applied Physics Faculty Of Engineering Osaka City University
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Furukawa Yukio
Department Of Chemistry And Biochemistry School Of Advanced Science And Engineering Waseda Universit
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Harada Issei
Department of Chemistry, Faculty of Science, The University of Tokyo
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Tasumi Mitsuo
Department of Biophysics and Biochemistry, Faculty of Science, The University of Tokyo
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