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1

IINS, FT-IR and DFT Study of the Internal Dynamics of [4-apyH][SbCl_4]

100%

Hołderna-Natkaniec K., Natkaniec I., Mikuli E., Swiergiel J., Khavryutchenko V., Jakubas R.

Acta Physica Polonica A

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2008

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vol. 113

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issue 4

1117-1130

EN

A combination of infrared and inelastic incoherent neutron scattering spectroscopies with the density functional theory and semi-empirical calculations was applied to propose an assignment of the vibrational spectra of 4-aminopyridine chloroantimonate(IV).

2

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

100%

Juszyńska E., Hołderna-Natkaniec K., Massalska-Arodź M., Natkaniec I., Ściesińska E., Ściesiński J.

Acta Physica Polonica A

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2008

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vol. 113

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issue 4

1131-1143

EN

Molecular vibrational spectra in 3, 3-dimethyl-1-butanol, (CH_3)_3 CCH_2CH_2OH, and 3, 3-dimethyl-2-butanol, (CH_3)_3CCHOHCH_3, 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.

3

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

100%

Juszyńska E., Hołderna-Natkaniec K., Massalska-Arodź M., Natkaniec I., Ściesińska E., Ściesiński J.

Acta Physica Polonica A

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2012

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vol. 122

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issue 4

765-775

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.

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3 Acta Physica Polonica A

1 2012

2 2008

3 Hołderna-Natkaniec K.

3 Natkaniec I.

2 Juszyńska E.

2 Massalska-Arodź M.

2 Ściesińska E.

2 Ściesiński J.

1 Jakubas R.

1 Khavryutchenko V.

1 Mikuli E.

1 Swiergiel J.

IINS, FT-IR and DFT Study of the Internal Dynamics of [4-apyH][SbCl_4]

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

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