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

• Authors: E. Juszyńska , K. Hołderna-Natkaniec , M. Massalska-Arodź , I. Natkaniec , E. Ściesińska , J. Ściesiński
• Languages of publication: EN

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

EN

82.30.Rs; 82.80.Gk; 78.70.Nx; 31.15.A-

Discipline

• 82.30.Rs: Hydrogen bonding, hydrophilic effects
• 78.70.Nx: Neutron inelastic scattering
• 82.80.Gk: Analytical methods involving vibrational spectroscopy
• 31.15.A-: Ab initiocalculations

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2012
• Volume: 122
• Issue: 4
• Pages: 765-775

Dates

published

2012-10

received

2012-02-29

(unknown)

2012-07-21

Contributors

author

E. Juszyńska

• The H. Niewodniczański Institute of Nuclear Physics, PAS, E. Radzikowskiego 152, 31-342 Kraków, Poland

author

K. Hołderna-Natkaniec

• Faculty of Physics, A. Mickiewicz University, Umultowska 85, 61-614 Poznań, Poland

author

M. Massalska-Arodź

• The H. Niewodniczański Institute of Nuclear Physics, PAS, E. Radzikowskiego 152, 31-342 Kraków, Poland

author

I. Natkaniec

• Faculty of Physics, A. Mickiewicz University, Umultowska 85, 61-614 Poznań, Poland
• Frank Laboratory of Neutron Physics, JINR, 141980 Dubna, Russia

author

E. Ściesińska

• The H. Niewodniczański Institute of Nuclear Physics, PAS, E. Radzikowskiego 152, 31-342 Kraków, Poland

author

J. Ściesiński

• The H. Niewodniczański Institute of Nuclear Physics, PAS, E. Radzikowskiego 152, 31-342 Kraków, Poland

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Identifiers

DOI

10.12693/APhysPolA.122.765