Conformational structure of divinylacetylene

Ab initio quantum chemical calculations of the divinylacetylene molecule with different mutual orientations of vinyl groups are carried out using the 6–31G*/MP2 basis set. The torsional potential is approximated by a Fourier series. It is shown that the second term of the series dominates. The enthalpies of the cis- and trans-isomers are nearly equal; the maximum corresponds to the gosh-orientation (180.4 cm⁻¹ with respect to the cis-form). The vibrational spectra of the compounds with cis-, gosh-, and trans-orientations of vinyl groups are analyzed based on the ab initio calculations. It is concluded that the experimental data available in the literature agree with the hypothesis that divinylacetylene exists as cis- and trans-isomers. Translated fromZhumal Strukturnoi Khimii, Vol. 39, No. 4, pp. 610–617, July–August, 1998.