FTIR Spectra of n-Pentanol and n-Octanol in Liquid and Solid States
DOI:
https://doi.org/10.15407/ujpe60.08.0723Keywords:
FTIR Spectra, n-pentanol, n-octanol, cluster structure of alcohols, Gaussian03 softwareAbstract
Alcohol molecules can form hydrogen bonds and arrange in different structures named clusters. 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 spectroscopy 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 interpret the experimental spectra, the quantum-chemical calculations with the use of Gaussian03 software (approximation DFT/B3LYP, 6–31G (d, p) are carried out.
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