Attila Kovács and Andrea Szabó:

Vibrational analysis of perfluoroadamantane

Journal of Molecular Structure, 519 (2000) 13-19

 

 

The complete vibrational analysis of perfluoroadamantane has been performed using a joint application of experimental and theoretical methods. The FT-IR and FT-Raman spectra of the vapour, CCl4 solution and solid were recorded in the 4000-150 cm-1 range. The interpretation of the spectra was aided by quantumchemical computations performed at the B3-LYP/6-31G* level. A very good agreement was found between the experimental and calculated frequencies (rms deviation: 9.9 cm-1). From the 22 expected fundamental bands 17 were identified in the experimental spectra. The characterisation of the fundamentals (total energy distribution) was obtained by normal coordinate analysis using the unscaled computed force field.