F. H. Tukhvatullin, B. G. Hudayberdiev, A. Jumabaev
Aug 15, 2010
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0
Influential Citations
6
Citations
Journal
Journal of Molecular Liquids
Abstract
Abstract In solutions of pyridine–propan-2-ol the ring vibration band of the hydrogen-bonded aggregates (H-aggregates) is shifted towards greater frequencies and changes its position with the change of pyridine concentration. The application of the mixture diluting method in a large amount of a neutral solvent (triple mixture) allows one to “resolve” the aggregates band structure. The observed doublet structure of the band is connected with the presence of two types of H-aggregates in liquid mixture. Quantum-chemical calculations confirm the high-frequency shift of 992 cm − 1 band of pyridine in the formation of aggregates with propan-2-ol. Similar calculations for isolated aggregates of pyridine–methyl alcohol show that several types of aggregates are possible including closed three-molecular H-aggregates of pyridine molecule with two molecules of methyl alcohol. Calculations show also that the pyridine molecules can form among themselves a weak dimer aggregate with two intermolecular hydrogen bonds.