Structure of alcohol cluster ions in the gas phase, according to spectrometry and ab initio calculations
- Authors: Krisilov A.V.1, Lantsuzskaya E.V.2, Levina A.M.1
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Affiliations:
- ZAO Innovation Center BIRYUCH
- Voronezh State University
- Issue: Vol 91, No 1 (2017)
- Pages: 111-115
- Section: Structure of Matter and Quantum Chemistry
- URL: https://journals.rcsi.science/0036-0244/article/view/169186
- DOI: https://doi.org/10.1134/S0036024417010137
- ID: 169186
Cite item
Abstract
Reduced ion mobility and scattering cross sections are calculated from experimentally obtained spectra of the ion mobility of linear aliphatic alcohols with carbon atom numbers from 2 to 9. A linear increase in the scattering cross sections as the molecular weight grows is found. According to the results from experiments and quantum chemical calculations, alcohol cluster ions do not form a compact structure. Neither are dipole moments compensated for during dimerization, in contrast to the aldehydes and ketones described earlier. It was concluded from ab initio calculations that charge delocalization in monomeric and dimeric ions of alcohols increases the dipole moment many times over.
About the authors
A. V. Krisilov
ZAO Innovation Center BIRYUCH
Email: elena.vsu@mail.ru
Russian Federation, Alekseevka, Belgorod oblast, 309850
E. V. Lantsuzskaya
Voronezh State University
Author for correspondence.
Email: elena.vsu@mail.ru
Russian Federation, Voronezh, 394006
A. M. Levina
ZAO Innovation Center BIRYUCH
Email: elena.vsu@mail.ru
Russian Federation, Alekseevka, Belgorod oblast, 309850