Abstract
Infrared absorption spectra of n-hexanol isolated in an argon matrix are recorded at temperatures varying between 20 and 50 K. The temperature evolution of the recorded spectra across several spectral regions is analyzed. The experimental data are interpreted using the results of quantum-chemical modeling [DFT/B3LYP/6-31G (d,p)] of the structure and the vibrational spectra of chain and cyclic clusters that included between one and four hexanol molecules. It is shown that as the temperature of the isolating matrix is increased, there is a gradual transformation of the hexanol cluster structure.
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