Molecular Isomerization in n-Propanol Dimers

  • I. Doroshenko Taras Shevchenko National University of Kyiv
  • Ye. Vaskivskyi Taras Shevchenko National University of Kyiv, Jozef Stefan Institute
  • Ye. Chernolevska Taras Shevchenko National University of Kyiv, Jozef Stefan Institute
  • L. Meyliev Karshi State University
  • B. Kuyliev Karshi State University
Keywords: molecular isomerization, dimer, n-propanol, hydrogen bonding, quantum chemistry

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.

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Published
2020-04-17
How to Cite
Doroshenko, I., Vaskivskyi, Y., Chernolevska, Y., Meyliev, L., & Kuyliev, B. (2020). Molecular Isomerization in n-Propanol Dimers. Ukrainian Journal of Physics, 65(4), 291. https://doi.org/10.15407/ujpe65.4.291
Section
Optics, atoms and molecules

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