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- Pogorelov, Valeriy, et al.
(författare)
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Structural transformations in bulk and matrix-isolated methanol from measured and computed infrared spectroscopy
- 2016
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Ingår i: Journal of Molecular Liquids. - : Elsevier BV. - 0167-7322 .- 1873-3166. ; 216, s. 53-58
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Tidskriftsartikel (refereegranskat)abstract
- FTIR spectra of methanol trapped in an Ar matrix were registered during gradual heating of the sample. The spectral changes observed in these experiments indicate a transformation from isolated methanol monomers to small hydrogen-bonded clusters, allowing us to consider such experiments as an experimental model of the gas-liquid phase transition. The liquid-solid phase transition for methanol was investigated by analysing the temperature dependence of the registered FTIR spectra of methanol during cooling from 70 degrees C to 115 degrees C. Comparing the experimental spectra in the C-O stretching region with results of quantum-chemical calculations using the method of principal component analysis we draw conclusions about the size and structure of the methanol clusters formed in the sample at different temperatures.
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