Molecular Isomerization in n-Propanol Dimers
I. DoroshenkoTaras Shevchenko National University of KyivYevhenii VaskivskyiTaras Shevchenko National University of Kyiv, Jozef Stefan InstituteYelyzaveta ChernolevskaJožef Stefan InstituteL. MeylievKarshi State UniversityB. KuylievKarshi State University
ABI
Abstract
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.