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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| Veröffentlicht in: | Физика низких температур |
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| Datum: | 2014 |
| Hauptverfasser: | , , , , , |
| Format: | Artikel |
| Sprache: | English |
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Фізико-технічний інститут низьких температур ім. Б.І. Вєркіна НАН України
2014
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| Online Zugang: | https://nasplib.isofts.kiev.ua/handle/123456789/119699 |
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| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Zitieren: | 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. |
Institution
Digital Library of Periodicals of National Academy of Sciences of Ukraine| Zusammenfassung: | 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).
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| ISSN: | 0132-6414 |