- Tytuł:
- 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
- Autorzy:
-
Juszyńska, E.
Hołderna-Natkaniec, K.
Massalska-Arodź, M.
Natkaniec, I.
Ściesińska, E.
Ściesiński, J. - Powiązania:
- https://bibliotekanauki.pl/articles/1418324.pdf
- Data publikacji:
- 2012-10
- Wydawca:
- Polska Akademia Nauk. Instytut Fizyki PAN
- Tematy:
-
82.30.Rs
82.80.Gk
78.70.Nx
31.15.A- - Opis:
- 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.
- Źródło:
-
Acta Physica Polonica A; 2012, 122, 4; 765-775
0587-4246
1898-794X - Pojawia się w:
- Acta Physica Polonica A
- Dostawca treści:
- Biblioteka Nauki
Artykuł