Structure of Aldehyde Cluster Ions in the Gas Phase, According to Data from Ion Mobility Spectrometry and Ab Initio Calculations
Structure of Aldehyde Cluster Ions in the Gas Phase, According to Data from Ion Mobility Spectrometry and Ab Initio Calculations
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DOI：
10.1134/s0036024415090204
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发表时间：
2015-09-01
影响因子：
0.7
通讯作者：
Levina, A. M.
中科院分区：
文献类型：
--
作者：
Lantsuzskaya (Krisilova), E. V.;Krisilov, A. V.;Levina, A. M.
获得了一组碳原子数为 3 至 7 的脂肪族直链醛的离子迁移谱。根据光谱确定对应于两个最强峰（被认为是单体和二聚体的峰）的迁移率值。根据移动性，使用 Mason-Schamp 方程计算碰撞截面。测定了分子量增加时碰撞截面的线性增加。根据实验结果，与分子量无关的对截面的贡献随着二聚体的形成而减小。使用量子化学计算确定这与二聚体形成时偶极矩的减小有关。
Ion-mobility spectra of a set of aliphatic linear aldehydes with the number of carbon atoms from 3 to 7 are obtained. Values of the mobility corresponding to two most intense peaks, considered to be those of a monomer and dimer, are determined according the spectra. Based on mobility, collision cross sections are calculated using the Mason-Schamp equation. The linear increase in the collision cross sections upon an increase in molecular weight is determined. According to the experimental results, the contribution to the cross section that has no dependence on molecular weight diminishes with the formation of dimers. It is established using quantum chemical calculations that this is associated with a reduction in the dipole moment upon the formation of dimers.