@article{Doroshenko_Vaskivskyi_Chernolevska_Meyliev_Kuyliev_2020, title={Molecular Isomerization in n-Propanol Dimers}, volume={65}, url={https://ujp.bitp.kiev.ua/index.php/ujp/article/view/2019602}, DOI={10.15407/ujpe65.4.291}, abstractNote={<p>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.</p>}, number={4}, journal={Ukrainian Journal of Physics}, author={Doroshenko, I. and Vaskivskyi, Ye. and Chernolevska, Ye. and Meyliev, L. and Kuyliev, B.}, year={2020}, month={Apr.}, pages={291} }