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 cl...
Збережено в:
| Опубліковано в: | Физика низких температур |
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| Дата: | 2014 |
| ISSN: | 0132-6414 |
| Автори: | , , , , , |
| Формат: | Стаття |
| Мова: | Англійська |
| Опубліковано: |
Фізико-технічний інститут низьких температур ім. Б.І. Вєркіна НАН України
2014
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| Теми: | |
| Онлайн доступ: | 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 |
| Цитувати: | 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. |
Репозитарії
Digital Library of Periodicals of National Academy of Sciences of Ukraine| Резюме: | 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 |