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INS, DFT and temperature dependent IR investigations on dynamical properties of low temperature phase of choline chloride
choline chloride
temperature dependent IR spectroscopy Inelastic neutron scattering
DFT calculations
Within the framework of the research the inelastic neutron scattering and temperature dependent infra- red spectroscopy investigations of the low temperature phase of choline chloride were performed. The infra-red spectra in wavenumber region 4000–80 cm
1 and in a temperature range 9–300 K were col- lected. The density functional theory calculations with the periodic boundary conditions for determina- tion and description of the normal modes in the vibration spectra of choline chloride were applied. Bands assigned to the CH 3 torsional vibration were observed at 288 and 249 cm
1 . From the analysis of the temperature dependence of the full-width-at-half-maximum the activation energy for CH 3 group reori- entation is found to be equal to 1.6 ± 0.2 kcal/mol.
| dc.abstract.en | Within the framework of the research the inelastic neutron scattering and temperature dependent infra- red spectroscopy investigations of the low temperature phase of choline chloride were performed. The infra-red spectra in wavenumber region 4000–80 cm 1 and in a temperature range 9–300 K were col- lected. The density functional theory calculations with the periodic boundary conditions for determina- tion and description of the normal modes in the vibration spectra of choline chloride were applied. Bands assigned to the CH 3 torsional vibration were observed at 288 and 249 cm 1 . From the analysis of the temperature dependence of the full-width-at-half-maximum the activation energy for CH 3 group reori- entation is found to be equal to 1.6 ± 0.2 kcal/mol. | pl |
| dc.affiliation | Wydział Chemii : Zakład Fizyki Chemicznej | pl |
| dc.contributor.author | Pawlukojć, Andrzej | pl |
| dc.contributor.author | Hetmańczyk, Łukasz - 128319 | pl |
| dc.date.accessioned | 2015-06-12T10:33:48Z | |
| dc.date.available | 2015-06-12T10:33:48Z | |
| dc.date.issued | 2014 | pl |
| dc.description.physical | 31-37 | pl |
| dc.description.volume | 445 | pl |
| dc.identifier.doi | 10.1016/j.chemphys.2014.10.013 | pl |
| dc.identifier.eissn | 1873-4421 | pl |
| dc.identifier.issn | 0301-0104 | pl |
| dc.identifier.uri | http://ruj.uj.edu.pl/xmlui/handle/item/9515 | |
| dc.language | eng | pl |
| dc.language.container | eng | pl |
| dc.rights.licence | Bez licencji otwartego dostępu | |
| dc.subject.en | choline chloride | pl |
| dc.subject.en | temperature dependent IR spectroscopy Inelastic neutron scattering | pl |
| dc.subject.en | DFT calculations | pl |
| dc.subtype | Article | pl |
| dc.title | INS, DFT and temperature dependent IR investigations on dynamical properties of low temperature phase of choline chloride | pl |
| dc.title.journal | Chemical Physics | pl |
| dc.type | JournalArticle | pl |
| dspace.entity.type | Publication |