The infrared and Raman spectra of acetylacetone and its deuterated analogues have been analyzed by the aid of ab initio calculations at post Hartree–Fock level and considering the spectral behavior upon deuteration. By deconvolution of the infrared spectra of acetylacetone and d6-acetylacetone at 1600 cm1 region a broad and strong band is found and correlated with the strong Raman lines observed for these compounds in this region. The broadness of this infrared band at room temperature and it’s splitting at low temperature is attributed to free rotationof methyl group attached to carbonyl group at room temperature. Furthermore it is found that all ring modes in 1200–1600 cm1 region more or less are mixed with the OH in plane bending motion.

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