Chernolevska Y. Cluster structure of monohydric alcohols in condensed phase

The thesis deals with the study of cluster structure of some monohydric alcohols in condensed phase, particularly near the point of phase transition solid - liquid and the study of differences in phase transition spectroscopic changes due to the number of carbon atoms in alcohol molecules oddness. Quantum-chemical calculations for different types of clusters of methanol, 1-nonanol and 1-decanol were carried out to get energetically optimal structure and IR absorption spectra for each cluster. The changes of cluster structure of investigated alcohols in condensed phase were determined. In spectral region of stretching O-H vibrations, characteristic red shift is observed for methanol and 1-decanol and blues shift is observed for 1-nonanol in melting process. These changes in spectra were assigned to transition from smaller clusters to bigger ones in methanol and 1-decanol, vice versa for 1-nonanol - spectral blue shift in process of heating was determined as a result of redistribution from bigger clusters to smaller ones.