Structure of alcohol cluster ions in the gas phase, according to spectrometry and ab initio calculations
| Autor: | E. V. Lantsuzskaya, A. M. Levina, A. V. Krisilov |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
Ion-mobility spectrometry
Scattering Chemistry 010401 analytical chemistry Analytical chemistry 010402 general chemistry Mass spectrometry 01 natural sciences 0104 chemical sciences Ion Dipole Delocalized electron Ab initio quantum chemistry methods Cluster (physics) Physical chemistry Physics::Chemical Physics Physical and Theoretical Chemistry |
| Zdroj: | Russian Journal of Physical Chemistry A. 91:111-115 |
| ISSN: | 1531-863X 0036-0244 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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