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1617734 
Journal Article 
Ar-matrix IR spectra of 2-propanol and its OD, D-7 and D-8 isotopologues 
Dobrowolski, JanCz; Ostrowski, S; Kolos, R; Jamroz, MH 
2008 
1 
Vibrational Spectroscopy
ISSN: 0924-2031 
48 
1 
82-91 
WOS:000259283100015 
The Ar-matrix IR spectra of 2-propanol and its OD, D-7 and
D-8 isotopologues were measured and interpreted by means of DFT and MP2 calculations. The
harmonic and anharmonic vibrational frequencies of two stable 2-propanol rotamers were predicted
at the B3LYP/cc-pVTZ level. Theoretical IR spectra were elucidated by using the potential energy
distribution; allowing for the detailed assignment of observed bands. Anharmonic calculations
permitted us to assign several Fermi resonances. In contrast to earlier rotational and
computational studies, the present IR spectra have given no evidence of equilibrium between the
rotamers, of 2-propanol. (C) 2008 Elsevier B.V. All rights reserved. 
2-propanol; Ar-matrix; conformation; IR; isotopologues; PED