Abstract
The high-resolution infrared absorption spectra of eight2H or13C substituted isotopomers of diacetylene have been recorded, and the bands corresponding to thev 4 fundamental andv 6 combination of the major isotopomer have been analyzed using a Loomis-Wood-type program. Effective ground-state rotational constants have been obtained from ground-state combination differences. A number ofr 0,r s,r ς m , and (r ς m )corr structures have been calculated from the available data and are compared to those obtained by ab initio methods. The (r ς m )corr structure, which is a reliable near-equilibrium structure of diacetylene, isr C−H=106.131(13) pm;r C−C=137.081(16) pm;r C-C=120.964(14). (r ς m )corr structures of the related molecules cyanogen, cyanoacetylene, and cyanodiacetylene have been calculated, and near-equilibrium structures of triacetylene and dicyanoacetylene have been predicted.
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Tay, R., Metha, G.F., Shanks, F. et al. Determination of the molecular structure of diacetylene from high-resolution FTIR spectroscopy. Struct Chem 6, 47–55 (1995). https://doi.org/10.1007/BF02263527
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DOI: https://doi.org/10.1007/BF02263527