Formation of hydrogen bonds; Hydroxyl and methyl groups dynamics in 2,2-dimethylbutan-1-ol and 2,3-dimethylbutan-2-ol: DFT, IINS and IR investigations
Juszyńska E.1, Hołderna-Natkaniec K.2, Massalska-Arodź M.1, Natkaniec I.2,3, Ściesińskaa E.1, Ściesińskia J.1
- 1H. Niewodniczański Institute of Nuclear Physics, PAS, E. Radzikowskiego 152, 31-342 Kraków, Poland
- 2Faculty of Physics, A. Mickiewicz University, Umultowska 85, 61-614 Poznań, Poland
- 3Frank Laboratory of Neutron Physics, JINR, 141980 Dubna, Russian Federation
Acta Physica Polonica A, 122 (4), pp.765-775, 2012
DOI::
Abstract:
Dynamics of 2,2-dimethylbutan-1-ol and 2,3-dimethylbutan-2-ol have been studied by experimental spectroscopy methods, i.e., inelastic incoherent neutron scattering and infrared absorption. Experimental results were discussed and compared with the results of the quantum chemical calculations performed by semi-empirical PM3 and the density functional theory methods assuming the isolated molecule and dimer, trimer and tetramer clusters. The density functional theory modelling of vibrational spectra of monomers and OH bonded molecular clusters allows to assign the inter- and intermolecular vibrational modes observed in density of states and absorption spectra.
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