IINS, MIR, and DFT Investigations, of Vibrational Spectra, of 3, 3-Dimethyl-1-Butanol, and 3, 3-Dimethyl-2-Butanol

E. Juszyńska a, b, K. Hołderna-Natkaniec a, c, M. Massalska-Arodź b, I. Natkaniec b, E. Ściesińska b and J. Ściesiński b a Frank Laboratory of Neutron Physics, JINR, 141980 Dubna, Russia b H. Niewodniczański Institute of Nuclear Physics, PAS, Radzikowskiego 152, 31-342 Kraków, Poland c Institute of Physics, A. Mickiewicz University, Umultowska 85, 61-614 Poznań, Poland

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Received: 3 06 2007;

Molecular vibrational spectra in 3, 3-dimethyl-1-butanol, (CH3)3 CCH2CH2OH, 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.

DOI: 10.12693/APhysPolA.113.1131 PACS numbers: 71.15.Pd, 78.70.Nx, 33.20Ea