Cluster structure changes during melting of 1-decanol: FTIR study and DFT calculations

Temperature dependence of 1-decanol FTIR spectra is studied from both sides of melting point with a step of 0.5 °C near the phase transition. Using ab initio quantum-chemistry calculations of different cluster structures, authors show, that solid phase of alcohol is formed by clusters consisting of 3 molecules and liquid phase - by clusters consisting of 5 molecules. Unlike small alcohols, 1-decanol is formed by chain-like clusters. Gradual changes of spectral bands in process of heating are interpreted as a feature of amorphous phase.