Abstract
The frequencies, harmonic force field and absolute IR intensities for butyne-2-d 0 and butyne-2-d 6 are reported. The final set of “harmonized” fundamental frequencies for butyne-2-d 0 and butyne-2-d 6 obeys the Teller—Redlich product rule very well. Starting values for the force constants were obtained from the harmonic force field of propyne, and diagonal force constants were adjusted in order to reproduce the experimental “harmonized” frequencies for the d 0 and d 6 compounds. The integrated IR intensities were measured according to the Wilson—Wells—Penner—Weber method, using nitrogen as a broadening gas. Thirteen sets of ∂μ/∂ S values were obtained from the experimental intensities, using an iterative least-squares fitting procedure. This number could be reduced to one by use of several selection criteria. The signs of the remaining set appeared to be in complete agreement with the best set for propyne as reported both by Kondo and Koga and by Bode et al. The final ∂μ/∂ S parameters were transformed into atomic polar tensors. Both kinds of intensity parameters are discussed and compared with corresponding parameters for related molecules.
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