Structure of alcohol cluster ions in the gas phase, according to spectrometry and ab initio calculations

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• 作者：A. V. Krisilov ; E. V. Lantsuzskaya ; A. M. Levina
• 关键词：ionic structure ; ab initio computation ; alcohols ; clusters ; ion mobility spectrometry ; scattering cross section
• 刊名：Russian Journal of Physical Chemistry A
• 出版年：2017
• 出版时间：January 2017
• 年：2017
• 卷：91
• 期：1
• 页码：111-115
• 全文大小：
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Physical Chemistry;
• 出版者：Pleiades Publishing
• ISSN：1531-863X
• 卷排序：91

文摘

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.