Abstract
Infrared spectra of the geminal diol (CF 3) 2C(OH) 2 (hexafluoroacetone hydrate) and of its deuterated analogue (CF 3) 2C(OD) 2 were recorded for the gaseous and liquid states and for argon and nitrogen matrices. Some i.r. data were obtained also for CF 3(HO)C(OD)CF 3 in argon. Raman spectra were recorded for hexafluoroacetone trihydrate and trideuterate. Vibrational assignments are made, and discussed with particular reference to OH and OD groups. Normal coordinate calculations were carried out to aid in the assignments of bands. The calculations indicated that the CF stretchings and bendings are strongly coupled with the skeletal modes, and thus the group frequency approximation is not good in the case of the compounds studied. This is true especially in the case of the CO bendings. The influence of association on the vibration bands was studied in detail by the matrix isolation technique. Monomeric hexafluoroacetone hydrate occurs obviously in the form of one conformer only, which is of C 2v symmetry. The frequencies of the two νOH (νOD) fundamentals seems to be approximately equal. For the alcohol dimer we propose an eight-membered cyclic structure. The liquid monohydrate seems to consist mainly of dimers.
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