A Priori Prediction of Mass Spectrometric Product Patterns of Photoinitiated Polymerizations,ACS Macro Letters

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A Priori Prediction of Mass Spectrometric Product Patterns of Photoinitiated Polymerizations
ACS Macro Letters ( IF 5.1 ) Pub Date : 2018-01-05 00:00:00 , DOI: 10.1021/acsmacrolett.7b00907
Philipp Jöckle _{1,

2} , Judith Radebner ₃ , Michael Haas ₃ , Iris Lamparth ₄ , Harald Stueger ₃ , Norbert Moszner ₄ , Andreas-Neil Unterreiner ₂ , Christopher Barner-Kowollik _{1,

5}

Affiliation

We introduce a method for the a priori prediction of mass spectra of complex poly(methyl methacrylate)s initiated by photoinitiators featuring multiple cleavage points. The method is based on permutation mathematics using multinomial coefficients to predict the probability of each poly(methyl methacrylate) species’ isotopic pattern contribution to the overall mass spectrum. The method assumes a statistical behavior for the cleavage of the photoinitiator. The excellent agreement of the predicted mass spectrum based on multinomial coefficients with the experimental mass spectrum confirms a multipoint cleavage mechanism of the assessed photoinitiators. We exemplify our method for the prediction of mass spectra of poly(methyl methacrylate)s initiated by four tetraacylgermane derivates and one bisacylgermane, recorded after visible light pulsed-laser polymerization by high resolution Orbitrap electrospray ionization mass spectrometry (ESI-MS). The excellent agreement of our approach with experimental data suggests that a wide array of polymer mass spectra of polymers initiated by initiators capable of multiple cleavage events can be quantitatively predicted.

中文翻译：

光引发聚合的质谱产物模式的先验预测

我们介绍了一种先验预测由具有多个裂解点的光引发剂引发的复杂聚 (甲基丙烯酸甲酯) 的质谱的方法。该方法基于置换数学，使用多项系数来预测每个聚（甲基丙烯酸甲酯）物种的同位素模式对整个质谱的贡献的概率。该方法假定光引发剂裂解的统计行为。基于多项系数的预测质谱与实验质谱的出色一致性证实了评估的光引发剂的多点裂解机制。我们举例说明了预测由四种四酰基锗烷衍生物和一种双酰基锗烷引发的聚（甲基丙烯酸甲酯）质谱的方法，通过高分辨率 Orbitrap 电喷雾电离质谱 (ESI-MS) 在可见光脉冲激光聚合后记录。我们的方法与实验数据的出色一致性表明，可以定量预测由能够发生多种裂解事件的引发剂引发的聚合物的广泛聚合物质谱。

更新日期：2018-01-05

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