The normal vibrational calculation was carried out on cis-polyacetylene(PA) and its model compound
cis
trans-2
4--hexadiene. Based on the observed IR and Raman frequencies
force constants relevant to the cis-structure were refined. Finally a force field common for cis-PA
trans-PA and three model moleculaes was obtained. The observed spectra of cis-PA were theoretically assigned and the similarities and differences between the cis-and trans-conjugate systems were discussed on the basis of normal coordinate calculation.
Abstract
The normal vibrational calculation was carried out on cis-polyacetylene(PA) and its model compound
cis
trans-2
4--hexadiene. Based on the observed IR and Raman frequencies
force constants relevant to the cis-structure were refined. Finally a force field common for cis-PA
trans-PA and three model moleculaes was obtained. The observed spectra of cis-PA were theoretically assigned and the similarities and differences between the cis-and trans-conjugate systems were discussed on the basis of normal coordinate calculation.
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