Molecular Force Fields of s-trans-1,3-Butadiene and the Second Stable Conformer
- 1 February 1983
- journal article
- research article
- Published by Oxford University Press (OUP) in Bulletin of the Chemical Society of Japan
- Vol. 56 (2), 392-399
- https://doi.org/10.1246/bcsj.56.392
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-d4, and -d6 were analyzed on the basis of normalcoordinate 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-d4, 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.Keywords
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