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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Small Host-Guest Systems in the Gas Phase: Tartaric Acid as a Host for both Anionic and Cationic Guests in the Atmospheric Pressure Chemical Ionization Source of Ion Mobility Spectrometry
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Small Host-Guest Systems in the Gas Phase: Tartaric Acid as a Host for both Anionic and Cationic Guests in the Atmospheric Pressure Chemical Ionization Source of Ion Mobility Spectrometry

机译：气相中的小型宿主 - 客户系统：酒石酸作为阴离子和阳离子客人的主体，离子迁移光谱法的大气压化学电离源

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The ionization of tartaric acid (TA) in an atmospheric pressure chemical ionization corona discharge ion source was studied by ion mobility spectrometry (IMS) with zero air as the drift gas. Density functional theory was used for structural and thermodynamic analyses of the produced ionic clusters. Ion mobility spectra of TA were recorded in both positive and negative modes of CD with and without ammonia and chloroform as dopants in order to produce NH4+ and Cl- respectively, as the reactant ions (RIs). In the absence of these dopants, the RIs were mainly H3O+ and O-2(-) in the positive and negative CD, respectively. TA solutions in water and methanol were injected into the ionization region of the IMS instrument, and the product cations TA center dot H+(H2O)(n), TA center dot H+(CH3OH), TA center dot NH4+, and TA center dot NH4+(CH3OH) were observed in the positive CD. Anionic clusters (TA-H)(-), (TA-H)(-)center dot CH3OH, (TA-H)(-)center dot TA, TA center dot Cl-, and (TA)(2)Cl- were produced in the negative CD. The anions TA center dot Cl- and (TA)(2)Cl- were not produced in an air atmosphere, and we observed their peaks when pure oxygen was used as the drift gas. Optimized structures of the clusters showed that TA center dot NH4+, TA center dot Cl-, and (TA)(2)Cl- are small host-guest systems in the gas phase, with TA as a host. (TA)(2)Cl- is a weakly bonded complex (an anion-bound dimer) that was observed at atmospheric pressure. The proton-bound dimer TA center dot H+center dot TA was not produced in the positive CD, while the anionic dimer (TA-H)(-)center dot TA was observed in the negative CD. This phenomenon was interpreted on the basis of the hydration of TA.H and (TA-H)(-).
机译：通过离子迁移光谱（IMS）研究了大气压化学电离电晕放电离子源中酒石酸（TA）的电离，用零空气作为漂移气体。密度函数理论用于产生的离子簇的结构和热力学分析。 TA的离子迁移率在CD的正面和阴性模式中，与氨和氯仿作为掺杂剂，以分别产生NH 4 +和Cl-作为反应物离子（RIS）。在没有这些掺杂剂的情况下，RIS分别主要是阳性和阴性CD中的H3O +和O-2（ - ）。将水和甲醇的Ta溶液注入IMS仪器的电离区域，以及产物阳离子Ta中心点H +（H2O）（N），Ta中心点H +（CH 3 OH），TA中心点NH4 +和TA中心点NH4 +在阳性Cd中观察到（CH 3 OH）。阴离子簇（TA-H）（ - ），（TA-H）（ - ）中心点CH3OH，（TA-H）（ - ）中心点Ta，Ta中心点Cl-和（Ta）（2）Cl-在阴性CD中产生。阴离子TA中心点CL-和（TA）（2）CL-不会在空气气氛中产生，并且当使用纯氧作为漂移气体时，我们观察到它们的峰值。簇的优化结构表明，TA中心点NH4 +，TA中心点CL-和（TA）（2）CL-是气相中的小型主机系统，具有TA作为主机。 （Ta）（2）Cl-是在大气压下观察到的弱键合的复合物（阴离子结合二聚体）。质子结合的二聚体Ta中心点H +中心点Ta未在阳性Cd中产生，而在阴性Cd中观察到阴离子二聚体（Ta-H）（ - ）中心点Ta。基于Ta.H和（TA-H）（ - ）的水合来解释这种现象。

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