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ISSN 2071-0186   Ukr. J. Phys. 2015, Vol. 60, N 8, p.723-727
doi:10.15407/ujpe60.08.0723    Paper

Vasylieva A.1, Doroshenko I.1, Pogorelov V.1, Sablinskas V.2, Balevicius V.2

1 Taras Shevchenko National University of Kyiv
(4, Prosp. Academician Glushkov, Kyiv 03187, Ukraine)
2 Vilnius University
(9-3, Sauletekio, Vilnius 10222, Lithuania)

FTIR Spectra of n-pentanol and n-octanol in Liquid and Solid States

Section: Atoms and molecules
Language: English

Abstract: Alcohol molecules can form hydrogen bonds and arrange in different structures named clus-ters. The aim of this work is to study the behavior of a cluster structure of alcohols at phase transitions and to elucidate the structure of clusters in the solid and liquid states. The objects of investigation are monohydric alcohols n-pentanol (CH2)4CH3–OH and n-octanol (CH2)7CH3–OH. For the structural analysis of the clusters, the matrix isolation FTIR spec-troscopy is used, while the spectroscopic studies of the behavior of different clusters at the solid-liquid phase transition are performed in the liquid and solid states. In order to inter-pret the experimental spectra, the quantum-chemical calculations with the use of Gaussian03 software (approximation DFT/B3LYP, 6–31G (d, p) are carried out.

Key words: FTIR Spectra, n-pentanol, n-octanol, cluster structure of alcohols, Gaussian03 software.