IINS, MIR, and DFT investigations of vibrational spectra of 3,3-dimethyl-1-butanol and 3,3-dimethyl-2-butanol
Juszyńska E.1,2, Hołderna-Natkaniec K.1,3, Massalska-Arodź M.2, Natkaniec I.1,2, Ściesińska E.2, Ściesiński J.2
- 1Frank Laboratory of Neutron Physics, JINR, 141980 Dubna, Russian Federation
- 2H. Niewodniczañski Institute of Nuclear Physics, PAS, Radzikowskiego 152, 31-342 Kraków, Poland
- 3Institute of Physics, A. Mickiewicz University, Umultowska 85, 61-614 Poznań, Poland
Acta Physica Polonica A, 113 (4), pp.1131-1143, 2008
DOI::
Abstract:
Molecular vibrational spectra in 3,3-dimethyl-l-butanol, (CH 3)3CCH2CH2OH, and 3,3-dimethyl-2-butanol, (CH3)3CCHOHCH3, were measured by the inelastic incoherent neutron scattering and mid infrared spectroscopy and for 3,3-dimethyl-2-butanol additionally by the far infrared absorption method. Experimental results were discussed and compared with the results of the quantum chemical calculations performed by the density functional theory (DFT/B3LYP/6-311G**) and semi-empirical PM3 calculation methods assuming the isolated molecule approximation.
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