离子迁移/质谱结合质谱研究含或不含NH3掺杂的电晕放电离子源中大气压化学电离机理的理论和实验研究
study of atmospheric pressure chemical ionization mechanism in corona discharge ion source with and without nh3 dopant by ion mobility spectrometry combined with mass spectrometry: a theoretical and experimental study
离子淌度-质谱结合质谱研究含或不含nh3掺杂的电晕放电离子源中大气压化学电离机理的理论和实验研究
younes valadbeigi†*, vahideh ilbeigi† , bartosz michalczuk§ , martin sabo§ , stefan matejcik§*
†department of chemistry, faculty of science, imam khomeini international university, qazvin, iran.
†tof tech. pars company, isfahan science & technology town, isfahan, iran.
§department of experimental physics, comenius university, mlynska dolina f2,bratislava, slovak rep.
abstract
ionization of 2-nonanone, cyclopentanone, acetophenone, pyridine, and di-tert-butylpyridine (dtbp) in a corona discharge (cd) atmospheric pressure chemical ionization (apci) ion source was studied using ion mobility (ims) and time-of-flight mass spectrometry (tof–ms). the ims and ms spectra were recorded in the absence and presence of ammonia dopant. without nh3 dopant, the reactant ion (ri) was h+(h2o)n, n = 3,4, and the mh+(h2o)x clusters were produced as product ions. modeling of hydration shows that the amount of hydration (x) depends on basicity of m, temperature and water concentration of drift tube. in the presence of ammonia (nh4+(h2o)4+(h2o)x. to interpret the formation of product ions, the interaction energies of m–h+, h+–nh3, and h+–oh2 in the m–h+–nh3 and m–h+–oh2 and m–h+–m complexes were computed by b3lyp/6-311++g(d,p) method. it was found that for a molecule m with high basicity, the m–h+ interaction is strong leading in weakening of the h+–nh3, and h+–oh2 interactions in the m–h+–nh3 and m–h+–oh2 complexes.
使用离子迁移率(ims)和时间分析法研究了电晕放电(cd)大气压化学电离(apci)离子源中的2-壬酮，环戊酮，苯乙酮，吡啶和二叔丁基吡啶(dtbp)的电离飞行质谱(tof–ms)。在不存在和存在氨掺杂剂的情况下记录ims和ms光谱。在没有nh 3掺杂剂的情况下，反应物离子(ri)为h +(h 2 o)n，n = 3,4，并且生成了mh +(h 2 o)x 簇作为产物离子。水合模型表明水合量(x)取决于m的碱度，温度和漂移管的水浓度。在氨水(nh 4+(h 2 o)ñ作为ri)两种产物离子，mh的+(h 2 o)x 和mnh 4 +(h 2 o)x，制备，这取决于m的碱度随着nh 4 +( h 2 o)n 为ri，较高碱度的吡啶和dtbp的产物离子为mh +(h 2 o)x， 而较低碱度的环戊酮，2-壬酮和苯乙酮产生mnh 4 +(h 2 o)x。为了解释产物离子的形成，需要 考虑m–h + –nh 3 和m–h + –oh 2 和m–h 中m–h +，h + –nh 3和h + –oh 2的相互作用能+ –m配合物通过b3lyp / 6-311 ++ g(d，p)方法计算。研究发现，对于具有高碱性的分子m，m–h + 相互作用很强，导致 m–h + –nh 3 和m– 中的h + –nh 3和h + –oh 2相互作用减弱。h + –oh2个 复合体。
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younes valadbeigi†*, vahideh ilbeigi† , bartosz michalczuk§ , martin sabo§ , stefan matejcik§*
†department of chemistry, faculty of science, imam khomeini international university, qazvin, iran.
†tof tech. pars company, isfahan science & technology town, isfahan, iran.
§department of experimental physics, comenius university, mlynska dolina f2,bratislava, slovak rep.
abstract
ionization of 2-nonanone, cyclopentanone, acetophenone, pyridine, and di-tert-butylpyridine (dtbp) in a corona discharge (cd) atmospheric pressure chemical ionization (apci) ion source was studied using ion mobility (ims) and time-of-flight mass spectrometry (tof–ms). the ims and ms spectra were recorded in the absence and presence of ammonia dopant. without nh3 dopant, the reactant ion (ri) was h+(h2o)n, n = 3,4, and the mh+(h2o)x clusters were produced as product ions. modeling of hydration shows that the amount of hydration (x) depends on basicity of m, temperature and water concentration of drift tube. in the presence of ammonia (nh4+(h2o)4+(h2o)x. to interpret the formation of product ions, the interaction energies of m–h+, h+–nh3, and h+–oh2 in the m–h+–nh3 and m–h+–oh2 and m–h+–m complexes were computed by b3lyp/6-311++g(d,p) method. it was found that for a molecule m with high basicity, the m–h+ interaction is strong leading in weakening of the h+–nh3, and h+–oh2 interactions in the m–h+–nh3 and m–h+–oh2 complexes.
使用离子迁移率(ims)和时间分析法研究了电晕放电(cd)大气压化学电离(apci)离子源中的2-壬酮，环戊酮，苯乙酮，吡啶和二叔丁基吡啶(dtbp)的电离飞行质谱(tof–ms)。在不存在和存在氨掺杂剂的情况下记录ims和ms光谱。在没有nh 3掺杂剂的情况下，反应物离子(ri)为h +(h 2 o)n，n = 3,4，并且生成了mh +(h 2 o)x 簇作为产物离子。水合模型表明水合量(x)取决于m的碱度，温度和漂移管的水浓度。在氨水(nh 4+(h 2 o)ñ作为ri)两种产物离子，mh的+(h 2 o)x 和mnh 4 +(h 2 o)x，制备，这取决于m的碱度随着nh 4 +( h 2 o)n 为ri，较高碱度的吡啶和dtbp的产物离子为mh +(h 2 o)x， 而较低碱度的环戊酮，2-壬酮和苯乙酮产生mnh 4 +(h 2 o)x。为了解释产物离子的形成，需要 考虑m–h + –nh 3 和m–h + –oh 2 和m–h 中m–h +，h + –nh 3和h + –oh 2的相互作用能+ –m配合物通过b3lyp / 6-311 ++ g(d，p)方法计算。研究发现，对于具有高碱性的分子m，m–h + 相互作用很强，导致 m–h + –nh 3 和m– 中的h + –nh 3和h + –oh 2相互作用减弱。h + –oh2个 复合体。
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