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2012 | 122 | 4 | 765-775
Article title

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

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Abstracts
EN
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.
Keywords
Year
Volume
122
Issue
4
Pages
765-775
Physical description
Dates
published
2012-10
received
2012-02-29
(unknown)
2012-07-21
References
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Document Type
Publication order reference
YADDA identifier
bwmeta1.element.bwnjournal-article-appv122n424kz
Identifiers
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