Molecular force fields of 8-trans-1,3-butadiene and the second stable conformer

Yukio Furukawa, Hideo Takeuchi, Issei Harada, Mitsuo Tasumi

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Abstract

Normal-coordinate analyses of s-trans-1,3-butadiene and its various deuterated and 13C-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-d0,-1,1,4,4-d 4, and-d6 were analyzed on the basis of normal-coordinate calculations of the planar s-cis form and a nonplanar gauche form. Such an analysis suggests that the second stable conformer takes a gauche form rather than the s-cis. To increase the number of reliable data to be used in this study, the infrared and Raman spectra of the d0, 1,1,4,4-d 4, and d6 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.

Original languageEnglish
Pages (from-to)392-399
Number of pages8
JournalBulletin of the Chemical Society of Japan
Volume56
Issue number2
DOIs
Publication statusPublished - 1983
Externally publishedYes

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ASJC Scopus subject areas

  • Chemistry(all)

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