Morphing the Internal Dynamics of Acetylacetone by CH3 鈫?CF3 Substitutions. The Rotational Spectrum of Trifluoroacetylacetone

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• 作者：Laura B. Favero ; Luca Evangelisti ; Biagio Velino ; Walther Caminati
• 刊名：Journal of Physical Chemistry A
• 出版年：2014
• 出版时间：June 19, 2014
• 年：2014
• 卷：118
• 期：24
• 页码：4243-4248
• 全文大小：317K
• 年卷期：v.118,no.24(June 19, 2014)
• ISSN：1520-5215

文摘

The rotational spectrum of trifluoroacetylacetone shows that the molecule exists in an enolic C_s form and displays the features of internal rotations of the CH₃ and CF₃ groups, whose barriers to internal rotation were determined to be V₃ = 379 and 30.8 cm^鈥?, respectively. Its internal dynamics appears to be intermediate between those of acetylacetone, where proton tunneling and low-barrier internal rotation of the two methyl groups make the spectrum quite complex, and hexafluoroacetylacetone, a perfectly 鈥渞igid鈥?molecule on the time scale of microwave spectroscopy.