, Volume 3, Issue 4, pp 245-252

High resolution infrared spectrum and molecular structure of dichloroacetylene

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Abstract

The infrared spectrum of dichloroacetylene, prepared by the pyrolysis of dichloromaleic anhydride at 1000°C, has been recorded at both low and high resolution. In the low resolution spectrum a number of combination bands not previously observed have been assigned, the infrared active fundamentals have been reassigned, and a center wavenumber value has been determined for the Raman activev 1 fundamental. The high resolution spectra of a number of fundamental bands, summation bands, and one difference band for the isotopomers,35CIC≡C35CI and35CIC≡C37CI, have been assigned, while a more limited number of bands has been assigned for the species37CIC≡C37CI and35CI13C≡C35CI. The resultant rotational and vibration-rotation constants have been used to obtainr o,r e,r s, and partial rs structural parameters. The most reliable bond lengths are obtained from the partialr s treatment and are 164.105(53) pm for the C-CI bond and 119.203(79) pm for the C≡C bond.