FTIR/PCA study of propanol in argon matrix: the initial stage of clustering and conformational transitions
FTIR spectra of 1-propanol in an argon matrix were studied in the range 11 to 30 K. Principal component analysis of dynamic FTIR spectra and nonlinear band shape fitting has been carried out. The peaks of monomer, open dimer, mixed propanol-water dimer and those of higher H-bond clusters have been...
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| Published in: | Физика низких температур |
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| Date: | 2014 |
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| Format: | Article |
| Language: | English |
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Фізико-технічний інститут низьких температур ім. Б.І. Вєркіна НАН України
2014
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| Online Access: | https://nasplib.isofts.kiev.ua/handle/123456789/119699 |
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| Cite this: | FTIR/PCA study of propanol in argon matrix: the initial stage of clustering and conformational transitions / Iryna Doroshenko, Vytautas Balevicius, George Pitsevich, Kestutis Aidas, Valdas Sablinskas, Valeriy Pogorelov // Физика низких температур. — 2014. — Т. 40, № 12. — С. 1384-1390. — Бібліогр.: 34 назв. — англ. |
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Doroshenko, I. Balevicius, V. Pitsevich, G. Aidas, K. Sablinskas, V. Pogorelov, V. 2017-06-08T05:41:51Z 2017-06-08T05:41:51Z 2014 FTIR/PCA study of propanol in argon matrix: the initial stage of clustering and conformational transitions / Iryna Doroshenko, Vytautas Balevicius, George Pitsevich, Kestutis Aidas, Valdas Sablinskas, Valeriy Pogorelov // Физика низких температур. — 2014. — Т. 40, № 12. — С. 1384-1390. — Бібліогр.: 34 назв. — англ. 0132-6414 PACS 36.40.Mr, 37.10.Pq, 78.30.–j https://nasplib.isofts.kiev.ua/handle/123456789/119699 FTIR spectra of 1-propanol in an argon matrix were studied in the range 11 to 30 K. Principal component analysis of dynamic FTIR spectra and nonlinear band shape fitting has been carried out. The peaks of monomer, open dimer, mixed propanol-water dimer and those of higher H-bond clusters have been resolved and analyzed. The attribution of certain FTIR peaks has been supported by proper density functional theory calculations. Analyzing dependences of the integral band intensities of various aggregates on temperature it has been deduced that in the initial stage of clustering monomers and dimers are the basic building blocks forming higher H-bond clusters. The peaks assigned to two conformers of monomers and mixed propanol-water dimers were investigated processing the temperature dependences of their integral intensities in Arrhenius plot. The obtained values of 0.18 kJ⋅mol⁻¹ for propanol monomer and 0.26 kJ⋅mol⁻¹ for mixed dimer are well comparable with the energy differences between the global minimum conformation of 1-propanol (Gt) and some other energetically higher structures (Tt or Tg). Funding from the European Community’s social foundation under Grant Agreement No VP1-3.1-ŠMM-08-K- 01-004/KS-120000-1756, the State Fund for Fundamental Researches of Ukraine (grant No F54.1/008) and the State Foundation for Basic Research of Belarusian Republic (grant No F13K - 064) are acknowledged. The authors thank the High Performance Computing Center “HPC Sauletekis” of Faculty of Physics at Vilnius University for computational resources. Professors Martin Suhm, Stephane Coussan and Joze Grdadolnik are thanked for the comments and stimulating discussions. en Фізико-технічний інститут низьких температур ім. Б.І. Вєркіна НАН України Физика низких температур Физические свойства криокристаллов FTIR/PCA study of propanol in argon matrix: the initial stage of clustering and conformational transitions Article published earlier |
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Digital Library of Periodicals of National Academy of Sciences of Ukraine |
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| title |
FTIR/PCA study of propanol in argon matrix: the initial stage of clustering and conformational transitions |
| spellingShingle |
FTIR/PCA study of propanol in argon matrix: the initial stage of clustering and conformational transitions Doroshenko, I. Balevicius, V. Pitsevich, G. Aidas, K. Sablinskas, V. Pogorelov, V. Физические свойства криокристаллов |
| title_short |
FTIR/PCA study of propanol in argon matrix: the initial stage of clustering and conformational transitions |
| title_full |
FTIR/PCA study of propanol in argon matrix: the initial stage of clustering and conformational transitions |
| title_fullStr |
FTIR/PCA study of propanol in argon matrix: the initial stage of clustering and conformational transitions |
| title_full_unstemmed |
FTIR/PCA study of propanol in argon matrix: the initial stage of clustering and conformational transitions |
| title_sort |
ftir/pca study of propanol in argon matrix: the initial stage of clustering and conformational transitions |
| author |
Doroshenko, I. Balevicius, V. Pitsevich, G. Aidas, K. Sablinskas, V. Pogorelov, V. |
| author_facet |
Doroshenko, I. Balevicius, V. Pitsevich, G. Aidas, K. Sablinskas, V. Pogorelov, V. |
| topic |
Физические свойства криокристаллов |
| topic_facet |
Физические свойства криокристаллов |
| publishDate |
2014 |
| language |
English |
| container_title |
Физика низких температур |
| publisher |
Фізико-технічний інститут низьких температур ім. Б.І. Вєркіна НАН України |
| format |
Article |
| description |
FTIR spectra of 1-propanol in an argon matrix were studied in the range 11 to 30 K. Principal component
analysis of dynamic FTIR spectra and nonlinear band shape fitting has been carried out. The peaks of monomer,
open dimer, mixed propanol-water dimer and those of higher H-bond clusters have been resolved and analyzed.
The attribution of certain FTIR peaks has been supported by proper density functional theory calculations. Analyzing
dependences of the integral band intensities of various aggregates on temperature it has been deduced that
in the initial stage of clustering monomers and dimers are the basic building blocks forming higher H-bond clusters.
The peaks assigned to two conformers of monomers and mixed propanol-water dimers were investigated
processing the temperature dependences of their integral intensities in Arrhenius plot. The obtained values of
0.18 kJ⋅mol⁻¹ for propanol monomer and 0.26 kJ⋅mol⁻¹ for mixed dimer are well comparable with the energy
differences between the global minimum conformation of 1-propanol (Gt) and some other energetically higher
structures (Tt or Tg).
|
| issn |
0132-6414 |
| url |
https://nasplib.isofts.kiev.ua/handle/123456789/119699 |
| citation_txt |
FTIR/PCA study of propanol in argon matrix: the initial stage of clustering and conformational transitions / Iryna Doroshenko, Vytautas Balevicius, George Pitsevich, Kestutis Aidas, Valdas Sablinskas, Valeriy Pogorelov // Физика низких температур. — 2014. — Т. 40, № 12. — С. 1384-1390. — Бібліогр.: 34 назв. — англ. |
| work_keys_str_mv |
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| first_indexed |
2025-12-07T19:22:43Z |
| last_indexed |
2025-12-07T19:22:43Z |
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