Molecular Isomerization in n-Propanol Dimers
DOI:
https://doi.org/10.15407/ujpe65.4.291Keywords:
molecular isomerization, dimer, n-propanol, hydrogen bonding, quantum chemistryAbstract
The molecular isomerization has been studied in n-propanol dimers by quantum-chemical calculations with the DFT method. 25 combinations of molecular pairs are calculated with and without consideration of the dielectric constant of n-propanol. Such approach allowed us to determine the most stable configurations of alcohol dimers. It has been shown that dimers of n-propanol are mostly (77.1%) formed by only 5 of 25 possible configurations at room temperature and by 2 combinations (87.3%) at the melting point. The size distribution of dimers and the spectral dispersion in the region of free and bonded O–H stretching vibrations are calculated.
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